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

C32H26Cl2F3N3O3 — CID 157028215

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

2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028215) has the molecular formula C32H26Cl2F3N3O3 and a molecular weight of 628.48 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157028215
• Molecular Formula: C32H26Cl2F3N3O3
• Molecular Weight: 628.48 g/mol
• Exact Mass: 627.13
• IUPAC Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(-c2cc(Cl)cc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(Cl)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C32H26Cl2F3N3O3/c33-23-7-2-6-21(15-23)31(9-10-31)30-38-26-8-3-11-40(17-25(26)28(42)39-30)29(43)27(41)19-5-1-4-18(12-19)20-13-22(32(35,36)37)16-24(34)14-20/h1-2,4-7,12-16,27,41H,3,8-11,17H2,(H,38,39,42)/t27-/m1/s1
• InChIKey: SOHBGNBLMPWIBG-HHHXNRCGSA-N
• XLogP: 6.85
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.48
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028215) is 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-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-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(-c2cc(Cl)cc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(Cl)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is SOHBGNBLMPWIBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H26Cl2F3N3O3/c33-23-7-2-6-21(15-23)31(9-10-31)30-38-26-8-3-11-40(17-25(26)28(42)39-30)29(43)27(41)19-5-1-4-18(12-19)20-13-22(32(35,36)37)16-24(34)14-20/h1-2,4-7,12-16,27,41H,3,8-11,17H2,(H,38,39,42)/t27-/m1/s1.

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

2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 628.48 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[(2R)-2-[3-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).