1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone

C23H21ClFN3O — CID 134794192

IUPAC1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H21ClFN3O/c1-15-26-21-11-13-28(22(29)14-16-2-8-19(25)9-3-16)12-10-20(21)23(27-15)17-4-6-18(24)7-5-17/h2-9H,10-14H2,1H3
InChIKeyIRTNBEFXWWAPEC-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.41
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone

1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 134794192) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
PubChem CID134794192
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H21ClFN3O/c1-15-26-21-11-13-28(22(29)14-16-2-8-19(25)9-3-16)12-10-20(21)23(27-15)17-4-6-18(24)7-5-17/h2-9H,10-14H2,1H3
InChIKeyIRTNBEFXWWAPEC-UHFFFAOYSA-N
XLogP4.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
N-2,6-bis4-chlorophenyl)pyrimidin-4-yl)butyramide
CID 50940987
4-[[[4-(Benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724811
[4-(4-Chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134795172
US10150766, Example 15
CID 118949665
[4-(4-Chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134795008
2-(4-Chlorophenyl)-1-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 91892364
2-(2-chlorophenyl)-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91908797
4-[[[4-[(4-Chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724797
[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 134787344
[4-(4-Chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134788878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone (CID 134794192) is 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone is Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)Cc1ccc(F)cc1)CC2.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is IRTNBEFXWWAPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c1-15-26-21-11-13-28(22(29)14-16-2-8-19(25)9-3-16)12-10-20(21)23(27-15)17-4-6-18(24)7-5-17/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 409.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 134794192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).