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

C28H24F3N3O4 — CID 7134888

IUPACN-[(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
SMILESCOc1ccc(C(=O)N[C@H]2CCN3C(=O)c4cc(-c5cccc(C(F)(F)F)c5)ccc4NC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C28H24F3N3O4/c1-38-21-8-5-16(6-9-21)25(35)32-20-11-12-34-24(15-20)26(36)33-23-10-7-18(14-22(23)27(34)37)17-3-2-4-19(13-17)28(29,30)31/h2-10,13-14,20,24H,11-12,15H2,1H3,(H,32,35)(H,33,36)/t20-,24-/m0/s1
InChIKeyIIIYLQGJHLGSLK-RDPSFJRHSA-N
MW523.51 g/mol
LogP4.74
Rot. Bonds4

About 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

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 (PubChem CID 7134888) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID7134888
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC NameN-[(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
SMILESCOc1ccc(C(=O)N[C@H]2CCN3C(=O)c4cc(-c5cccc(C(F)(F)F)c5)ccc4NC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C28H24F3N3O4/c1-38-21-8-5-16(6-9-21)25(35)32-20-11-12-34-24(15-20)26(36)33-23-10-7-18(14-22(23)27(34)37)17-3-2-4-19(13-17)28(29,30)31/h2-10,13-14,20,24H,11-12,15H2,1H3,(H,32,35)(H,33,36)/t20-,24-/m0/s1
InChIKeyIIIYLQGJHLGSLK-RDPSFJRHSA-N
XLogP4.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N[C@H]2CCN3C(=O)c4cc(-c5cccc(C(F)(F)F)c5)ccc4NC(=O)[C@@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is IIIYLQGJHLGSLK-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c1-38-21-8-5-16(6-9-21)25(35)32-20-11-12-34-24(15-20)26(36)33-23-10-7-18(14-22(23)27(34)37)17-3-2-4-19(13-17)28(29,30)31/h2-10,13-14,20,24H,11-12,15H2,1H3,(H,32,35)(H,33,36)/t20-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7134888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).