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

C21H18F3N3O3 — CID 3686367

IUPACN-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN2C(=O)c3ccccc3NC(=O)C2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)13-7-5-12(6-8-13)18(28)25-14-9-10-27-17(11-14)19(29)26-16-4-2-1-3-15(16)20(27)30/h1-8,14,17H,9-11H2,(H,25,28)(H,26,29)
InChIKeyVJJZUPPPCKILCT-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.06
Rot. Bonds2

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

N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide (PubChem CID 3686367) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
PubChem CID3686367
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN2C(=O)c3ccccc3NC(=O)C2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)13-7-5-12(6-8-13)18(28)25-14-9-10-27-17(11-14)19(29)26-16-4-2-1-3-15(16)20(27)30/h1-8,14,17H,9-11H2,(H,25,28)(H,26,29)
InChIKeyVJJZUPPPCKILCT-UHFFFAOYSA-N
XLogP3.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3288988
N-[(6aS,8S)-6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 11882880
N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 3288986
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-fluorobenzamide
CID 11943248
N-[6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
CID 3812232
N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 7134888
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3864330
2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
CID 3778791
[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-[2-(2-fluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 73149198
(4S)-N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 163012066
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

Frequently Asked Questions

What is the IUPAC name of N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide (CID 3686367) is N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide is O=C(NC1CCN2C(=O)c3ccccc3NC(=O)C2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is VJJZUPPPCKILCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)13-7-5-12(6-8-13)18(28)25-14-9-10-27-17(11-14)19(29)26-16-4-2-1-3-15(16)20(27)30/h1-8,14,17H,9-11H2,(H,25,28)(H,26,29).
What are the key properties of N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide?
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 417.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3686367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).