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

C31H27ClFN3O3 — CID 157028181

About 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)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-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028181) has the molecular formula C31H27ClFN3O3 and a molecular weight of 544.03 g/mol. Its IUPAC name is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)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-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157028181
• Molecular Formula: C31H27ClFN3O3
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.17
• IUPAC Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(Cl)c1)N1CCCc2nc(C3(c4cccc(-c5ccc(F)cc5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H27ClFN3O3/c32-23-7-2-5-21(17-23)27(37)29(39)36-15-3-8-26-25(18-36)28(38)35-30(34-26)31(13-14-31)22-6-1-4-20(16-22)19-9-11-24(33)12-10-19/h1-2,4-7,9-12,16-17,27,37H,3,8,13-15,18H2,(H,34,35,38)/t27-/m1/s1
• InChIKey: TYMDUGUMWAOCJO-HHHXNRCGSA-N
• XLogP: 5.32
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)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-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028181) is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(Cl)c1)N1CCCc2nc(C3(c4cccc(-c5ccc(F)cc5)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is TYMDUGUMWAOCJO-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H27ClFN3O3/c32-23-7-2-5-21(17-23)27(37)29(39)36-15-3-8-26-25(18-36)28(38)35-30(34-26)31(13-14-31)22-6-1-4-20(16-22)19-9-11-24(33)12-10-19/h1-2,4-7,9-12,16-17,27,37H,3,8,13-15,18H2,(H,34,35,38)/t27-/m1/s1.

What are the key properties of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)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-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 544.03 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).