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

C25H28ClN3O3 — CID 5020440

IUPACN-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)C2C1
InChIInChI=1S/C25H28ClN3O3/c1-3-15(4-2)23(30)27-19-11-12-29-22(14-19)24(31)28-21-10-7-17(13-20(21)25(29)32)16-5-8-18(26)9-6-16/h5-10,13,15,19,22H,3-4,11-12,14H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyNCSFAHJYZOBXEW-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.48
Rot. Bonds5

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

N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide (PubChem CID 5020440) 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]-2-ethylbutanamide.

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]-2-ethylbutanamide
PubChem CID5020440
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]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)C2C1
InChIInChI=1S/C25H28ClN3O3/c1-3-15(4-2)23(30)27-19-11-12-29-22(14-19)24(31)28-21-10-7-17(13-20(21)25(29)32)16-5-8-18(26)9-6-16/h5-10,13,15,19,22H,3-4,11-12,14H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyNCSFAHJYZOBXEW-UHFFFAOYSA-N
XLogP4.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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]-2-ethylbutanamide 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]-3,3-dimethylbutanamide
CID 3729993
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
(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-(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
1-[(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]-3-propan-2-ylurea
CID 9424312
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
N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
CID 163174984
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
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
(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 11882905
(2R)-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]pyrrolidine-2-carboxamide
CID 11866415
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628

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]-2-ethylbutanamide?
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]-2-ethylbutanamide (CID 5020440) is N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide.
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]-2-ethylbutanamide?
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]-2-ethylbutanamide is CCC(CC)C(=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]-2-ethylbutanamide?
The InChIKey is NCSFAHJYZOBXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-3-15(4-2)23(30)27-19-11-12-29-22(14-19)24(31)28-21-10-7-17(13-20(21)25(29)32)16-5-8-18(26)9-6-16/h5-10,13,15,19,22H,3-4,11-12,14H2,1-2H3,(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]-2-ethylbutanamide?
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide has a molecular weight of 453.97 g/mol, XLogP of 4.48, 5 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]-2-ethylbutanamide is sourced from PubChem (CID 5020440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).