(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C38H41F3N6O3 — CID 70808097

IUPAC(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H41F3N6O3/c1-26-23-30-31(42-25-29-9-8-17-46(29)36(30)48)24-33(26)50-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-32-10-4-6-16-47(32)35(43-34)27-11-13-28(14-12-27)38(39,40)41/h4,6,10-14,16,23-25,29H,2-3,5,7-9,15,17-22H2,1H3/t29-/m0/s1
InChIKeyWQBBPXJMHWSFIL-LJAQVGFWSA-N
MW686.78 g/mol
LogP7.05
Rot. Bonds10

About (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 70808097) has the molecular formula C38H41F3N6O3 and a molecular weight of 686.78 g/mol. Its IUPAC name is (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID70808097
Molecular FormulaC38H41F3N6O3
Molecular Weight686.78 g/mol
Exact Mass686.32
IUPAC Name(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H41F3N6O3/c1-26-23-30-31(42-25-29-9-8-17-46(29)36(30)48)24-33(26)50-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-32-10-4-6-16-47(32)35(43-34)27-11-13-28(14-12-27)38(39,40)41/h4,6,10-14,16,23-25,29H,2-3,5,7-9,15,17-22H2,1H3/t29-/m0/s1
InChIKeyWQBBPXJMHWSFIL-LJAQVGFWSA-N
XLogP7.05
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 70808097) is (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is WQBBPXJMHWSFIL-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H41F3N6O3/c1-26-23-30-31(42-25-29-9-8-17-46(29)36(30)48)24-33(26)50-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-32-10-4-6-16-47(32)35(43-34)27-11-13-28(14-12-27)38(39,40)41/h4,6,10-14,16,23-25,29H,2-3,5,7-9,15,17-22H2,1H3/t29-/m0/s1.
What are the key properties of (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 686.78 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 70808097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).