[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone

C24H23ClFN3O — CID 134788812

IUPAC[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C24H23ClFN3O/c1-15(2)23-27-21-12-14-29(24(30)18-5-3-4-6-20(18)26)13-11-19(21)22(28-23)16-7-9-17(25)10-8-16/h3-10,15H,11-14H2,1-2H3
InChIKeyIRDXWGZOZDCULJ-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.30
Rot. Bonds3

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

[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone (PubChem CID 134788812) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
PubChem CID134788812
Molecular FormulaC24H23ClFN3O
Molecular Weight423.92 g/mol
Exact Mass423.15
IUPAC Name[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C24H23ClFN3O/c1-15(2)23-27-21-12-14-29(24(30)18-5-3-4-6-20(18)26)13-11-19(21)22(28-23)16-7-9-17(25)10-8-16/h3-10,15H,11-14H2,1-2H3
InChIKeyIRDXWGZOZDCULJ-UHFFFAOYSA-N
XLogP5.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
1-[4-(4-fluorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 66616333
4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134787660
(2-chlorophenyl)-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134792569
cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134791716
(2-chlorophenyl)-[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134792004
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
CID 134794191
(2-chlorophenyl)-[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 137299150
cyclopentyl-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 137299170
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone (CID 134788812) is [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccccc1F)CC2.
What is the InChIKey of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone?
The InChIKey is IRDXWGZOZDCULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c1-15(2)23-27-21-12-14-29(24(30)18-5-3-4-6-20(18)26)13-11-19(21)22(28-23)16-7-9-17(25)10-8-16/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone?
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone has a molecular weight of 423.92 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 134788812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).