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

C30H26ClN3O3 — CID 157028101

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

2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028101) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157028101
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1)N1CCCc2nc(C3(c4cccc(Cl)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C30H26ClN3O3/c31-22-7-4-6-21(18-22)30(15-16-30)29-32-26-10-5-17-34(19-25(26)27(35)33-29)28(36)20-11-13-24(14-12-20)37-23-8-2-1-3-9-23/h1-4,6-9,11-14,18H,5,10,15-17,19H2,(H,32,33,35)
• InChIKey: WIMCUYBJEYDSJB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.88
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-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028101) is 2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-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-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(c1ccc(Oc2ccccc2)cc1)N1CCCc2nc(C3(c4cccc(Cl)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is WIMCUYBJEYDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c31-22-7-4-6-21(18-22)30(15-16-30)29-32-26-10-5-17-34(19-25(26)27(35)33-29)28(36)20-11-13-24(14-12-20)37-23-8-2-1-3-9-23/h1-4,6-9,11-14,18H,5,10,15-17,19H2,(H,32,33,35).

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

2-[1-(3-chlorophenyl)cyclopropyl]-6-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 512.01 g/mol, XLogP of 5.88, 5 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-(4-phenoxybenzoyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).