benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

C29H31N5O2 — CID 88945522

IUPACbenzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESC=C1C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc2N1/C(=N\N)C(C)(C)C
InChIInChI=1S/C29H31N5O2/c1-20-26(32-28(35)36-19-21-13-7-5-8-14-21)31-25(22-15-9-6-10-16-22)23-17-11-12-18-24(23)34(20)27(33-30)29(2,3)4/h5-18,26H,1,19,30H2,2-4H3,(H,32,35)/b33-27-
InChIKeyBMLJTRUSUKHUTB-KGGMANCPSA-N
MW481.60 g/mol
LogP5.43
Rot. Bonds4

About benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 88945522) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID88945522
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Namebenzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESC=C1C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc2N1/C(=N\N)C(C)(C)C
InChIInChI=1S/C29H31N5O2/c1-20-26(32-28(35)36-19-21-13-7-5-8-14-21)31-25(22-15-9-6-10-16-22)23-17-11-12-18-24(23)34(20)27(33-30)29(2,3)4/h5-18,26H,1,19,30H2,2-4H3,(H,32,35)/b33-27-
InChIKeyBMLJTRUSUKHUTB-KGGMANCPSA-N
XLogP5.43
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-methylidene-5-phenyl-1-(2,2,2-trifluoroethanehydrazonoyl)-3H-1,4-benzodiazepin-3-yl]carbamate
CID 88945544
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934809
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
benzyl N-(2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamate
CID 146681902
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (CID 88945522) is benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is C=C1C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc2N1/C(=N\N)C(C)(C)C.
What is the InChIKey of benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is BMLJTRUSUKHUTB-KGGMANCPSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-20-26(32-28(35)36-19-21-13-7-5-8-14-21)31-25(22-15-9-6-10-16-22)23-17-11-12-18-24(23)34(20)27(33-30)29(2,3)4/h5-18,26H,1,19,30H2,2-4H3,(H,32,35)/b33-27-.
What are the key properties of benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 481.60 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 88945522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).