(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide

C21H21F2N3O2 — CID 146118270

IUPAC(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
SMILESO=C1[C@H]2C[C@H](CCN2C(=O)Nc2ccc(F)cc2)CN1Cc1cccc(F)c1
InChIInChI=1S/C21H21F2N3O2/c22-16-4-6-18(7-5-16)24-21(28)26-9-8-15-11-19(26)20(27)25(13-15)12-14-2-1-3-17(23)10-14/h1-7,10,15,19H,8-9,11-13H2,(H,24,28)/t15-,19+/m0/s1
InChIKeyWNEGZASTVZKHBI-HNAYVOBHSA-N
MW385.41 g/mol
LogP3.62
Rot. Bonds3

About (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide

(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide (PubChem CID 146118270) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
PubChem CID146118270
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
SMILESO=C1[C@H]2C[C@H](CCN2C(=O)Nc2ccc(F)cc2)CN1Cc1cccc(F)c1
InChIInChI=1S/C21H21F2N3O2/c22-16-4-6-18(7-5-16)24-21(28)26-9-8-15-11-19(26)20(27)25(13-15)12-14-2-1-3-17(23)10-14/h1-7,10,15,19H,8-9,11-13H2,(H,24,28)/t15-,19+/m0/s1
InChIKeyWNEGZASTVZKHBI-HNAYVOBHSA-N
XLogP3.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118263
(1R,5S)-7-[2-(dimethylamino)-2-oxoethyl]-8-oxo-N-phenyl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118252
(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118109
N-(4-fluorophenyl)-2-phenylazetidine-1-carboxamide
CID 47034423
2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid
CID 110284427
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124806571
(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118195
2-[4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 59161883
4-amino-N-(3-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 115312295
N-(3-fluorophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 127769677
(3R)-1-[(3-bromophenyl)methyl]-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017753

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
The IUPAC name of (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide (CID 146118270) is (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
The canonical SMILES for (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide is O=C1[C@H]2C[C@H](CCN2C(=O)Nc2ccc(F)cc2)CN1Cc1cccc(F)c1.
What is the InChIKey of (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
The InChIKey is WNEGZASTVZKHBI-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-16-4-6-18(7-5-16)24-21(28)26-9-8-15-11-19(26)20(27)25(13-15)12-14-2-1-3-17(23)10-14/h1-7,10,15,19H,8-9,11-13H2,(H,24,28)/t15-,19+/m0/s1.
What are the key properties of (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide is sourced from PubChem (CID 146118270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).