6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C31H29ClN4O4 — CID 157027948

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

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027948) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027948
• Molecular Formula: C31H29ClN4O4
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.19
• IUPAC Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: COc1cc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(Cl)c4)CCC5)CC3)c2)ccn1
• InChI: InChI=1S/C31H29ClN4O4/c1-40-26-17-20(10-13-33-26)19-5-2-7-22(15-19)31(11-12-31)30-34-25-9-4-14-36(18-24(25)28(38)35-30)29(39)27(37)21-6-3-8-23(32)16-21/h2-3,5-8,10,13,15-17,27,37H,4,9,11-12,14,18H2,1H3,(H,34,35,38)/t27-/m1/s1
• InChIKey: ZJCCCGJHZBASPX-HHHXNRCGSA-N
• XLogP: 4.58
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027948) is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

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

The canonical SMILES for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is COc1cc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(Cl)c4)CCC5)CC3)c2)ccn1.

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

The InChIKey is ZJCCCGJHZBASPX-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c1-40-26-17-20(10-13-33-26)19-5-2-7-22(15-19)31(11-12-31)30-34-25-9-4-14-36(18-24(25)28(38)35-30)29(39)27(37)21-6-3-8-23(32)16-21/h2-3,5-8,10,13,15-17,27,37H,4,9,11-12,14,18H2,1H3,(H,34,35,38)/t27-/m1/s1.

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

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 557.05 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).