1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159856508) has the molecular formula C96H71Cl4F8N15O10 and a molecular weight of 1888.51 g/mol. Its IUPAC name is 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID	159856508
Molecular Formula	C96H71Cl4F8N15O10
Molecular Weight	1888.51 g/mol
Exact Mass	1885.41
IUPAC Name	1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)CN1CCC(Nc2ccnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.C=CC(=O)Cc1cc(-c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)ccn1.C=CC(=O)Cc1cccc(-c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)c1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cnc([N+](=O)[O-])n4C)c(Cl)cc23)CC1
InChI	InChI=1S/C26H22ClF2N7O4.C24H15ClF2N2O2.C23H20ClF2N3O2.C23H14ClF2N3O2/c1-3-20(37)34-7-9-35(10-8-34)25-16-11-17(27)21(23(29)24(16)31-14-32-25)22-18(28)5-4-6-19(22)40-13-15-12-30-26(33(15)2)36(38)39;1-2-15(30)10-13-5-3-6-14(9-13)23-16-11-17(25)20(22(27)24(16)29-12-28-23)21-18(26)7-4-8-19(21)31;1-2-14(30)12-29-9-7-13(11-29)28-18-6-8-27-23-15(18)10-16(24)20(22(23)26)21-17(25)4-3-5-19(21)31;1-2-14(30)9-13-8-12(6-7-27-13)22-15-10-16(24)19(21(26)23(15)29-11-28-22)20-17(25)4-3-5-18(20)31/h3-6,11-12,14H,1,7-10,13H2,2H3;2-9,11-12,31H,1,10H2;2-6,8,10,13,31H,1,7,9,11-12H2,(H,27,28);2-8,10-11,31H,1,9H2
InChIKey	NQPGZFICRHVLTA-UHFFFAOYSA-N
XLogP	20.26
TPSA	324.03 Å²
H-Bond Donors	4
H-Bond Acceptors	23
Rotatable Bonds	23
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.51
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159856508) is 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)CN1CCC(Nc2ccnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.C=CC(=O)Cc1cc(-c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)ccn1.C=CC(=O)Cc1cccc(-c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)c1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cnc([N+](=O)[O-])n4C)c(Cl)cc23)CC1.

What is the InChIKey of 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NQPGZFICRHVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O4.C24H15ClF2N2O2.C23H20ClF2N3O2.C23H14ClF2N3O2/c1-3-20(37)34-7-9-35(10-8-34)25-16-11-17(27)21(23(29)24(16)31-14-32-25)22-18(28)5-4-6-19(22)40-13-15-12-30-26(33(15)2)36(38)39;1-2-15(30)10-13-5-3-6-14(9-13)23-16-11-17(25)20(22(27)24(16)29-12-28-23)21-18(26)7-4-8-19(21)31;1-2-14(30)12-29-9-7-13(11-29)28-18-6-8-27-23-15(18)10-16(24)20(22(23)26)21-17(25)4-3-5-19(21)31;1-2-14(30)9-13-8-12(6-7-27-13)22-15-10-16(24)19(21(26)23(15)29-11-28-22)20-17(25)4-3-5-18(20)31/h3-6,11-12,14H,1,7-10,13H2,2H3;2-9,11-12,31H,1,10H2;2-6,8,10,13,31H,1,7,9,11-12H2,(H,27,28);2-8,10-11,31H,1,9H2.

What are the key properties of 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

Where does this data come from?

All data for 1-[3-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]phenyl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-pyridinyl]but-3-en-2-one;1-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-4-yl]amino]pyrrolidin-1-yl]but-3-en-2-one;1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159856508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).