6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C25H24BrN3O3 — CID 157027527

IUPAC6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C([C@H](O)c1cccc(Br)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H24BrN3O3/c26-18-9-4-6-16(14-18)21(30)23(32)29-13-5-10-20-19(15-29)22(31)28-24(27-20)25(11-12-25)17-7-2-1-3-8-17/h1-4,6-9,14,21,30H,5,10-13,15H2,(H,27,28,31)/t21-/m1/s1
InChIKeyBVZWONRIASSZHX-OAQYLSRUSA-N
MW494.39 g/mol
LogP3.62
Rot. Bonds4

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

6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027527) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID157027527
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C([C@H](O)c1cccc(Br)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H24BrN3O3/c26-18-9-4-6-16(14-18)21(30)23(32)29-13-5-10-20-19(15-29)22(31)28-24(27-20)25(11-12-25)17-7-2-1-3-8-17/h1-4,6-9,14,21,30H,5,10-13,15H2,(H,27,28,31)/t21-/m1/s1
InChIKeyBVZWONRIASSZHX-OAQYLSRUSA-N
XLogP3.62
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 175367292
6-[(2S)-2-[3-(3-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027929
6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166816012
2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028001
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027715
3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile
CID 157028112
6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307240
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
8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one
CID 175387739
6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027916
6-[2-[3-[4-(difluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027858
6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028093

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027527) is 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-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-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(Br)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is BVZWONRIASSZHX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c26-18-9-4-6-16(14-18)21(30)23(32)29-13-5-10-20-19(15-29)22(31)28-24(27-20)25(11-12-25)17-7-2-1-3-8-17/h1-4,6-9,14,21,30H,5,10-13,15H2,(H,27,28,31)/t21-/m1/s1.
What are the key properties of 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 494.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).