N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide

C25H28ClN3O3 — CID 3729993

IUPACN-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)C2C1
InChIInChI=1S/C25H28ClN3O3/c1-25(2,3)14-22(30)27-18-10-11-29-21(13-18)23(31)28-20-9-6-16(12-19(20)24(29)32)15-4-7-17(26)8-5-15/h4-9,12,18,21H,10-11,13-14H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyARQIVEWBSAHYNY-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.48
Rot. Bonds3

About N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide

N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide (PubChem CID 3729993) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
PubChem CID3729993
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC NameN-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)C2C1
InChIInChI=1S/C25H28ClN3O3/c1-25(2,3)14-22(30)27-18-10-11-29-21(13-18)23(31)28-20-9-6-16(12-19(20)24(29)32)15-4-7-17(26)8-5-15/h4-9,12,18,21H,10-11,13-14H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyARQIVEWBSAHYNY-UHFFFAOYSA-N
XLogP4.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide
CID 5020440
N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide
CID 11866424
N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 11866401
N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 163134323
9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 50914638
N-[(6aS,8R)-3-chloro-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163142557
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 9422052
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 163132409
[2-[[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 7134933
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9424300

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide (CID 3729993) is N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)C2C1.
What is the InChIKey of N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
The InChIKey is ARQIVEWBSAHYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-25(2,3)14-22(30)27-18-10-11-29-21(13-18)23(31)28-20-9-6-16(12-19(20)24(29)32)15-4-7-17(26)8-5-15/h4-9,12,18,21H,10-11,13-14H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide?
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide has a molecular weight of 453.97 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 3729993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).