2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide

C25H31N3O2 — CID 22472912

IUPAC2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
SMILESCCCCCCC(C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H31N3O2/c1-4-5-6-8-13-18(2)24(29)27-23-25(30)28(3)21-17-12-11-16-20(21)22(26-23)19-14-9-7-10-15-19/h7,9-12,14-18,23H,4-6,8,13H2,1-3H3,(H,27,29)
InChIKeyRESYRSTUMPBGPI-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.55
Rot. Bonds8

About 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide

2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide (PubChem CID 22472912) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide.

Molecular Properties

Compound Name2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
PubChem CID22472912
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
SMILESCCCCCCC(C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H31N3O2/c1-4-5-6-8-13-18(2)24(29)27-23-25(30)28(3)21-17-12-11-16-20(21)22(26-23)19-14-9-7-10-15-19/h7,9-12,14-18,23H,4-6,8,13H2,1-3H3,(H,27,29)
InChIKeyRESYRSTUMPBGPI-UHFFFAOYSA-N
XLogP4.55
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
CID 14208310
2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68948595
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide
CID 174400819
(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
CID 22135301
(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 171115775

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide?
The IUPAC name of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide (CID 22472912) is 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide.
What is the SMILES notation for 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide?
The canonical SMILES for 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide is CCCCCCC(C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide?
The InChIKey is RESYRSTUMPBGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-5-6-8-13-18(2)24(29)27-23-25(30)28(3)21-17-12-11-16-20(21)22(26-23)19-14-9-7-10-15-19/h7,9-12,14-18,23H,4-6,8,13H2,1-3H3,(H,27,29).
What are the key properties of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide?
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide has a molecular weight of 405.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide is sourced from PubChem (CID 22472912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).