1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C114H114Cl4F10N20O10 — CID 157480432

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C(=O)N3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C32H32ClF2N5O3.C29H30ClF4N5O2.C27H26ClF2N5O3.C26H26ClF2N5O2/c1-20(34)31(42)40-13-11-39(12-14-40)30-25-19-26(33)27(24-18-22(41)17-21-7-3-4-8-23(21)24)28(35)29(25)36-32(37-30)43-16-15-38-9-5-2-6-10-38;1-2-23(40)38-12-14-39(15-13-38)27-20-18-22(30)24(19-8-4-5-9-21(19)29(32,33)34)25(31)26(20)35-28(36-27)41-17-16-37-10-6-3-7-11-37;1-2-20(37)33-11-13-34(14-12-33)26-16-15-17(28)21(22-18(29)7-6-8-19(22)36)23(30)24(16)31-25(32-26)27(38)35-9-4-3-5-10-35;1-2-20(36)32-11-13-33(14-12-32)25-16-15-17(27)21(22-18(28)7-6-8-19(22)35)23(29)24(16)30-26(31-25)34-9-4-3-5-10-34/h3-4,7-8,17-19,41H,1-2,5-6,9-16H2;2,4-5,8-9,18H,1,3,6-7,10-17H2;2,6-8,15,36H,1,3-5,9-14H2;2,6-8,15,35H,1,3-5,9-14H2
InChIKeyBWCDUTVMOFJKMH-UHFFFAOYSA-N
MW2256.09 g/mol
LogP20.91
Rot. Bonds22

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157480432) has the molecular formula C114H114Cl4F10N20O10 and a molecular weight of 2256.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID157480432
Molecular FormulaC114H114Cl4F10N20O10
Molecular Weight2256.09 g/mol
Exact Mass2252.76
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C(=O)N3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C32H32ClF2N5O3.C29H30ClF4N5O2.C27H26ClF2N5O3.C26H26ClF2N5O2/c1-20(34)31(42)40-13-11-39(12-14-40)30-25-19-26(33)27(24-18-22(41)17-21-7-3-4-8-23(21)24)28(35)29(25)36-32(37-30)43-16-15-38-9-5-2-6-10-38;1-2-23(40)38-12-14-39(15-13-38)27-20-18-22(30)24(19-8-4-5-9-21(19)29(32,33)34)25(31)26(20)35-28(36-27)41-17-16-37-10-6-3-7-11-37;1-2-20(37)33-11-13-34(14-12-33)26-16-15-17(28)21(22-18(29)7-6-8-19(22)36)23(30)24(16)31-25(32-26)27(38)35-9-4-3-5-10-35;1-2-20(36)32-11-13-33(14-12-32)25-16-15-17(27)21(22-18(28)7-6-8-19(22)35)23(29)24(16)30-26(31-25)34-9-4-3-5-10-34/h3-4,7-8,17-19,41H,1-2,5-6,9-16H2;2,4-5,8-9,18H,1,3,6-7,10-17H2;2,6-8,15,36H,1,3-5,9-14H2;2,6-8,15,35H,1,3-5,9-14H2
InChIKeyBWCDUTVMOFJKMH-UHFFFAOYSA-N
XLogP20.91
TPSA306.50 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002256.09
LogP ≤ 520.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157480432) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(C(=O)N3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BWCDUTVMOFJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N5O3.C29H30ClF4N5O2.C27H26ClF2N5O3.C26H26ClF2N5O2/c1-20(34)31(42)40-13-11-39(12-14-40)30-25-19-26(33)27(24-18-22(41)17-21-7-3-4-8-23(21)24)28(35)29(25)36-32(37-30)43-16-15-38-9-5-2-6-10-38;1-2-23(40)38-12-14-39(15-13-38)27-20-18-22(30)24(19-8-4-5-9-21(19)29(32,33)34)25(31)26(20)35-28(36-27)41-17-16-37-10-6-3-7-11-37;1-2-20(37)33-11-13-34(14-12-33)26-16-15-17(28)21(22-18(29)7-6-8-19(22)36)23(30)24(16)31-25(32-26)27(38)35-9-4-3-5-10-35;1-2-20(36)32-11-13-33(14-12-32)25-16-15-17(27)21(22-18(28)7-6-8-19(22)35)23(29)24(16)30-26(31-25)34-9-4-3-5-10-34/h3-4,7-8,17-19,41H,1-2,5-6,9-16H2;2,4-5,8-9,18H,1,3,6-7,10-17H2;2,6-8,15,36H,1,3-5,9-14H2;2,6-8,15,35H,1,3-5,9-14H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2256.09 g/mol, XLogP of 20.91, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(piperidine-1-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157480432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).