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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[(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
SMILESO=C([C@H](O)c1cccc(-c2cncc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=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
InChIKeyNEJFTLSWQFODBV-AREMUKBSSA-N
MW560.58 g/mol
LogP4.94
Rot. Bonds5

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 Name6-[(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 CID157027846
Molecular FormulaC31H27F3N4O3
Molecular Weight560.58 g/mol
Exact Mass560.20
IUPAC Name6-[(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
SMILESO=C([C@H](O)c1cccc(-c2cncc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=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
InChIKeyNEJFTLSWQFODBV-AREMUKBSSA-N
XLogP4.94
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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).

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