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

C34H30F3N5O3 — CID 157028303

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

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028303) has the molecular formula C34H30F3N5O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157028303
• Molecular Formula: C34H30F3N5O3
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.23
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: Cn1ncc2cc(-c3cccc(C4(c5nc6c(c(=O)[nH]5)CN(C(=O)[C@H](O)c5cccc(C(F)(F)F)c5)CCC6)CC4)c3)ccc21
• InChI: InChI=1S/C34H30F3N5O3/c1-41-28-11-10-21(15-23(28)18-38-41)20-5-2-7-24(16-20)33(12-13-33)32-39-27-9-4-14-42(19-26(27)30(44)40-32)31(45)29(43)22-6-3-8-25(17-22)34(35,36)37/h2-3,5-8,10-11,15-18,29,43H,4,9,12-14,19H2,1H3,(H,39,40,44)/t29-/m1/s1
• InChIKey: IUBULSZYHYGWHS-GDLZYMKVSA-N
• XLogP: 5.43
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028303) is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-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-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is Cn1ncc2cc(-c3cccc(C4(c5nc6c(c(=O)[nH]5)CN(C(=O)[C@H](O)c5cccc(C(F)(F)F)c5)CCC6)CC4)c3)ccc21.

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

The InChIKey is IUBULSZYHYGWHS-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H30F3N5O3/c1-41-28-11-10-21(15-23(28)18-38-41)20-5-2-7-24(16-20)33(12-13-33)32-39-27-9-4-14-42(19-26(27)30(44)40-32)31(45)29(43)22-6-3-8-25(17-22)34(35,36)37/h2-3,5-8,10-11,15-18,29,43H,4,9,12-14,19H2,1H3,(H,39,40,44)/t29-/m1/s1.

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

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 613.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(1-methylindazol-5-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).