7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one

C39H51ClN4O4 — CID 70378034

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one
SMILESCCCCCCCCCCCCOC(=O)c1cccnc1.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.CN1CCCC1=O
InChIInChI=1S/C18H29NO2.C16H13ClN2O.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-6-4-2-3-5(6)7/h12-14,16H,2-11,15H2,1H3;2-9H,10H2,1H3;2-4H2,1H3
InChIKeyGVZGXRVTYAVZGL-UHFFFAOYSA-N
MW675.31 g/mol
LogP8.55
Rot. Bonds13

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one (PubChem CID 70378034) has the molecular formula C39H51ClN4O4 and a molecular weight of 675.31 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one
PubChem CID70378034
Molecular FormulaC39H51ClN4O4
Molecular Weight675.31 g/mol
Exact Mass674.36
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one
SMILESCCCCCCCCCCCCOC(=O)c1cccnc1.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.CN1CCCC1=O
InChIInChI=1S/C18H29NO2.C16H13ClN2O.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-6-4-2-3-5(6)7/h12-14,16H,2-11,15H2,1H3;2-9H,10H2,1H3;2-4H2,1H3
InChIKeyGVZGXRVTYAVZGL-UHFFFAOYSA-N
XLogP8.55
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.31
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
CID 19991646
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
heptyl pyridine-3-carboxylate
CID 531638
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid
CID 157342523
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one (CID 70378034) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one is CCCCCCCCCCCCOC(=O)c1cccnc1.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.CN1CCCC1=O.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one?
The InChIKey is GVZGXRVTYAVZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.C16H13ClN2O.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-6-4-2-3-5(6)7/h12-14,16H,2-11,15H2,1H3;2-9H,10H2,1H3;2-4H2,1H3.
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one has a molecular weight of 675.31 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;dodecyl pyridine-3-carboxylate;1-methylpyrrolidin-2-one is sourced from PubChem (CID 70378034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).