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

C31H27ClFN3O4 — CID 157027660

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

6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027660) has the molecular formula C31H27ClFN3O4 and a molecular weight of 560.03 g/mol. Its IUPAC name is 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027660
• Molecular Formula: C31H27ClFN3O4
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.17
• IUPAC Name: 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(C(O)c1cccc(Cl)c1F)N1CCCc2nc(C3(c4cccc(Oc5ccccc5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H27ClFN3O4/c32-24-12-5-11-22(26(24)33)27(37)29(39)36-16-6-13-25-23(18-36)28(38)35-30(34-25)31(14-15-31)19-7-4-10-21(17-19)40-20-8-2-1-3-9-20/h1-5,7-12,17,27,37H,6,13-16,18H2,(H,34,35,38)
• InChIKey: VUEPIPKFLILTNW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027660) is 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

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

The canonical SMILES for 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(C(O)c1cccc(Cl)c1F)N1CCCc2nc(C3(c4cccc(Oc5ccccc5)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is VUEPIPKFLILTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O4/c32-24-12-5-11-22(26(24)33)27(37)29(39)36-16-6-13-25-23(18-36)28(38)35-30(34-25)31(14-15-31)19-7-4-10-21(17-19)40-20-8-2-1-3-9-20/h1-5,7-12,17,27,37H,6,13-16,18H2,(H,34,35,38).

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

6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 560.03 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-2-fluorophenyl)-2-hydroxyacetyl]-2-[1-(3-phenoxyphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).