3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one

C30H35F2N5O2 — CID 167460376

IUPAC3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
SMILESN[C@@H]1CCN(C(=O)N2CCC(Cn3cnc4cc(F)c(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C30H35F2N5O2/c31-24-15-23-26(16-25(24)32)34-19-36(28(23)38)17-21-8-12-35(18-30(21)10-4-5-11-30)29(39)37-13-9-22(33)14-27(37)20-6-2-1-3-7-20/h1-3,6-7,15-16,19,21-22,27H,4-5,8-14,17-18,33H2/t21?,22-,27+/m1/s1
InChIKeyBXGYJXFQEJJLOX-HKSITDJSSA-N
MW535.64 g/mol
LogP4.84
Rot. Bonds3

About 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one

3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one (PubChem CID 167460376) has the molecular formula C30H35F2N5O2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
PubChem CID167460376
Molecular FormulaC30H35F2N5O2
Molecular Weight535.64 g/mol
Exact Mass535.28
IUPAC Name3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
SMILESN[C@@H]1CCN(C(=O)N2CCC(Cn3cnc4cc(F)c(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C30H35F2N5O2/c31-24-15-23-26(16-25(24)32)34-19-36(28(23)38)17-21-8-12-35(18-30(21)10-4-5-11-30)29(39)37-13-9-22(33)14-27(37)20-6-2-1-3-7-20/h1-3,6-7,15-16,19,21-22,27H,4-5,8-14,17-18,33H2/t21?,22-,27+/m1/s1
InChIKeyBXGYJXFQEJJLOX-HKSITDJSSA-N
XLogP4.84
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-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

3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 165141844
tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate
CID 165142094
6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
CID 165141685
1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 175786560
2-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-methyl-1H-pyrimidin-6-one
CID 170648747
2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid
CID 175786694
6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
CID 139370355
N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
CID 175835547
3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 165142209
3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 167460333
3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 167460332
1-[[1-[(4R)-4-amino-2-phenylpiperidine-1-carbonyl]-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyridin-2-one
CID 167460489

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?
The IUPAC name of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one (CID 167460376) is 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one.
What is the SMILES notation for 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?
The canonical SMILES for 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one is N[C@@H]1CCN(C(=O)N2CCC(Cn3cnc4cc(F)c(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?
The InChIKey is BXGYJXFQEJJLOX-HKSITDJSSA-N. The full InChI is InChI=1S/C30H35F2N5O2/c31-24-15-23-26(16-25(24)32)34-19-36(28(23)38)17-21-8-12-35(18-30(21)10-4-5-11-30)29(39)37-13-9-22(33)14-27(37)20-6-2-1-3-7-20/h1-3,6-7,15-16,19,21-22,27H,4-5,8-14,17-18,33H2/t21?,22-,27+/m1/s1.
What are the key properties of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?
3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one has a molecular weight of 535.64 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one is sourced from PubChem (CID 167460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).