(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone

C23H23ClFN3O4 — CID 162748431

IUPAC(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone
SMILESCOc1cc2ncnc(C3(O)CCCN(C(=O)c4ccc(Cl)cc4F)CC3)c2cc1OC
InChIInChI=1S/C23H23ClFN3O4/c1-31-19-11-16-18(12-20(19)32-2)26-13-27-21(16)23(30)6-3-8-28(9-7-23)22(29)15-5-4-14(24)10-17(15)25/h4-5,10-13,30H,3,6-9H2,1-2H3
InChIKeyZUILTCIQMFTLEC-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.95
Rot. Bonds4

About (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone

(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone (PubChem CID 162748431) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone
PubChem CID162748431
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone
SMILESCOc1cc2ncnc(C3(O)CCCN(C(=O)c4ccc(Cl)cc4F)CC3)c2cc1OC
InChIInChI=1S/C23H23ClFN3O4/c1-31-19-11-16-18(12-20(19)32-2)26-13-27-21(16)23(30)6-3-8-28(9-7-23)22(29)15-5-4-14(24)10-17(15)25/h4-5,10-13,30H,3,6-9H2,1-2H3
InChIKeyZUILTCIQMFTLEC-UHFFFAOYSA-N
XLogP3.95
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162748618
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(3S)-1-(4-chloro-2-methoxybenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129485552
4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid
CID 91293933
4-(6,7-dimethoxyquinazolin-4-yl)-4-methoxycarbonylpiperidine-1-carboxylic acid;2,2-dimethylpropane
CID 158926816
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[6-chloro-4-(5-chloro-2,4-dimethoxyanilino)quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001764
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone (CID 162748431) is (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone is COc1cc2ncnc(C3(O)CCCN(C(=O)c4ccc(Cl)cc4F)CC3)c2cc1OC.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone?
The InChIKey is ZUILTCIQMFTLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c1-31-19-11-16-18(12-20(19)32-2)26-13-27-21(16)23(30)6-3-8-28(9-7-23)22(29)15-5-4-14(24)10-17(15)25/h4-5,10-13,30H,3,6-9H2,1-2H3.
What are the key properties of (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone?
(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone has a molecular weight of 459.91 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 162748431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).