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

C₃₀H₂₇ClN₄O₃ — CID 157027794

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

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027794) has the molecular formula C₃₀H₂₇ClN₄O₃ and a molecular weight of 527.02 g/mol. Its IUPAC name is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027794
• Molecular Formula: C₃₀H₂₇ClN₄O₃
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.18
• IUPAC Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)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(-c5cccnc5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C30H27ClN4O3/c31-23-9-2-6-20(16-23)26(36)28(38)35-14-4-10-25-24(18-35)27(37)34-29(33-25)30(11-12-30)22-8-1-5-19(15-22)21-7-3-13-32-17-21/h1-3,5-9,13,15-17,26,36H,4,10-12,14,18H2,(H,33,34,37)/t26-/m1/s1
• InChIKey: XCXPJCICTHQSHZ-AREMUKBSSA-N
• XLogP: 4.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027794) is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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(-c5cccnc5)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is XCXPJCICTHQSHZ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c31-23-9-2-6-20(16-23)26(36)28(38)35-14-4-10-25-24(18-35)27(37)34-29(33-25)30(11-12-30)22-8-1-5-19(15-22)21-7-3-13-32-17-21/h1-3,5-9,13,15-17,26,36H,4,10-12,14,18H2,(H,33,34,37)/t26-/m1/s1.

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

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 527.02 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-pyridin-3-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157027794 — identifiers, structure, computed properties (public domain)

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