2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C30H28ClN3O2 — CID 172739304

About 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 172739304) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 172739304
• Molecular Formula: C30H28ClN3O2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=c1[nH]c(C2(c3cccc(Cl)c3)CC2)nc2c1CN(Cc1cccc(Oc3ccccc3)c1)CCC2
• InChI: InChI=1S/C30H28ClN3O2/c31-23-9-5-8-22(18-23)30(14-15-30)29-32-27-13-6-16-34(20-26(27)28(35)33-29)19-21-7-4-12-25(17-21)36-24-10-2-1-3-11-24/h1-5,7-12,17-18H,6,13-16,19-20H2,(H,32,33,35)
• InChIKey: IWHUKTRGDKUQFF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 172739304) is 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=c1[nH]c(C2(c3cccc(Cl)c3)CC2)nc2c1CN(Cc1cccc(Oc3ccccc3)c1)CCC2.

What is the InChIKey of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is IWHUKTRGDKUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c31-23-9-5-8-22(18-23)30(14-15-30)29-32-27-13-6-16-34(20-26(27)28(35)33-29)19-21-7-4-12-25(17-21)36-24-10-2-1-3-11-24/h1-5,7-12,17-18H,6,13-16,19-20H2,(H,32,33,35).

What are the key properties of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 498.03 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(3-phenoxyphenyl)methyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 172739304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).