4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide

C27H29N3O3 — CID 18649311

IUPAC4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)C2C(=O)C3(C)CCC2C3(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H29N3O3/c1-26(2)18-14-15-27(26,3)22(31)20(18)24(32)29-23-25(33)30(4)19-13-9-8-12-17(19)21(28-23)16-10-6-5-7-11-16/h5-13,18,20,23H,14-15H2,1-4H3,(H,29,32)/t18?,20?,23-,27?/m0/s1
InChIKeyUHCVBWLNRQZJIZ-HWRLVTKVSA-N
MW443.55 g/mol
LogP3.58
Rot. Bonds3

About 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide

4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 18649311) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide
PubChem CID18649311
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)C2C(=O)C3(C)CCC2C3(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H29N3O3/c1-26(2)18-14-15-27(26,3)22(31)20(18)24(32)29-23-25(33)30(4)19-13-9-8-12-17(19)21(28-23)16-10-6-5-7-11-16/h5-13,18,20,23H,14-15H2,1-4H3,(H,29,32)/t18?,20?,23-,27?/m0/s1
InChIKeyUHCVBWLNRQZJIZ-HWRLVTKVSA-N
XLogP3.58
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide
CID 20739721
(E)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
CID 11741399
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide (CID 18649311) is 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide is CN1C(=O)[C@H](NC(=O)C2C(=O)C3(C)CCC2C3(C)C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UHCVBWLNRQZJIZ-HWRLVTKVSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-26(2)18-14-15-27(26,3)22(31)20(18)24(32)29-23-25(33)30(4)19-13-9-8-12-17(19)21(28-23)16-10-6-5-7-11-16/h5-13,18,20,23H,14-15H2,1-4H3,(H,29,32)/t18?,20?,23-,27?/m0/s1.
What are the key properties of 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide?
4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-oxobicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 18649311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).