1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H35ClFN7O2 — CID 122601957

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H35ClFN7O2/c1-5-25(41)39-12-14-40(15-13-39)30-21-16-23(32)27(26-19(4)6-7-24-22(26)17-34-37-24)28(33)29(21)35-31(36-30)42-20-8-10-38(11-9-20)18(2)3/h5-7,16-18,20H,1,8-15H2,2-4H3,(H,34,37)
InChIKeyIALHCGFAHQOOTE-UHFFFAOYSA-N
MW592.12 g/mol
LogP5.36
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601957) has the molecular formula C31H35ClFN7O2 and a molecular weight of 592.12 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601957
Molecular FormulaC31H35ClFN7O2
Molecular Weight592.12 g/mol
Exact Mass591.25
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H35ClFN7O2/c1-5-25(41)39-12-14-40(15-13-39)30-21-16-23(32)27(26-19(4)6-7-24-22(26)17-34-37-24)28(33)29(21)35-31(36-30)42-20-8-10-38(11-9-20)18(2)3/h5-7,16-18,20H,1,8-15H2,2-4H3,(H,34,37)
InChIKeyIALHCGFAHQOOTE-UHFFFAOYSA-N
XLogP5.36
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601957) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CCN(C(C)C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IALHCGFAHQOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN7O2/c1-5-25(41)39-12-14-40(15-13-39)30-21-16-23(32)27(26-19(4)6-7-24-22(26)17-34-37-24)28(33)29(21)35-31(36-30)42-20-8-10-38(11-9-20)18(2)3/h5-7,16-18,20H,1,8-15H2,2-4H3,(H,34,37).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 592.12 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).