6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C31H27F3N4O3 — CID 157027846

About 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027846) has the molecular formula C31H27F3N4O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027846
• Molecular Formula: C31H27F3N4O3
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.20
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(-c2cncc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H27F3N4O3/c32-31(33,34)23-15-21(16-35-17-23)19-6-4-7-20(14-19)26(39)28(41)38-13-5-10-25-24(18-38)27(40)37-29(36-25)30(11-12-30)22-8-2-1-3-9-22/h1-4,6-9,14-17,26,39H,5,10-13,18H2,(H,36,37,40)/t26-/m1/s1
• InChIKey: NEJFTLSWQFODBV-AREMUKBSSA-N
• XLogP: 4.94
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027846) is 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(-c2cncc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is NEJFTLSWQFODBV-AREMUKBSSA-N. The full InChI is InChI=1S/C31H27F3N4O3/c32-31(33,34)23-15-21(16-35-17-23)19-6-4-7-20(14-19)26(39)28(41)38-13-5-10-25-24(18-38)27(40)37-29(36-25)30(11-12-30)22-8-2-1-3-9-22/h1-4,6-9,14-17,26,39H,5,10-13,18H2,(H,36,37,40)/t26-/m1/s1.

What are the key properties of 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 560.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).