3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen

C21H27N3O — CID 143494207

IUPAC3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
SMILESO=C1Nc2ccccc2CCN1C1CCN(Cc2ccccc2)CC1.[H][H]
InChIInChI=1S/C21H25N3O.H2/c25-21-22-20-9-5-4-8-18(20)10-15-24(21)19-11-13-23(14-12-19)16-17-6-2-1-3-7-17;/h1-9,19H,10-16H2,(H,22,25);1H
InChIKeyHQHNETBCQBBQFU-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.99
Rot. Bonds3

About 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen

3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen (PubChem CID 143494207) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
PubChem CID143494207
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
SMILESO=C1Nc2ccccc2CCN1C1CCN(Cc2ccccc2)CC1.[H][H]
InChIInChI=1S/C21H25N3O.H2/c25-21-22-20-9-5-4-8-18(20)10-15-24(21)19-11-13-23(14-12-19)16-17-6-2-1-3-7-17;/h1-9,19H,10-16H2,(H,22,25);1H
InChIKeyHQHNETBCQBBQFU-UHFFFAOYSA-N
XLogP3.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
3-benzyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 91757247
N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10349993
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
1-(1-benzylpiperidin-4-yl)-4,4-diphenylimidazolidin-2-one
CID 11718536
[3-(1-benzylpiperidin-4-yl)-2-oxo-1,4-dihydroquinazolin-7-yl] methyl carbonate
CID 23065469
1-(1-benzylpiperidin-4-yl)-3,4-dihydroquinolin-2-one
CID 10687182
3-[1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 92968130
N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-(4-benzylpiperazin-1-yl)benzamide
CID 22317104
3-(cyclopropylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one;molecular hydrogen
CID 158348881
2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide
CID 143112299
3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888501

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen (CID 143494207) is 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen is O=C1Nc2ccccc2CCN1C1CCN(Cc2ccccc2)CC1.[H][H].
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen?
The InChIKey is HQHNETBCQBBQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.H2/c25-21-22-20-9-5-4-8-18(20)10-15-24(21)19-11-13-23(14-12-19)16-17-6-2-1-3-7-17;/h1-9,19H,10-16H2,(H,22,25);1H.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen?
3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen has a molecular weight of 337.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen is sourced from PubChem (CID 143494207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).