(6aS)-2-methoxy-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

C38H41F3N6O4 — CID 57343880

IUPAC(6aS)-2-methoxy-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
SMILESCOc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H41F3N6O4/c1-50-32-23-29-30(42-25-28-9-8-17-46(28)36(29)48)24-33(32)51-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-31-10-4-6-16-47(31)35(43-34)26-11-13-27(14-12-26)38(39,40)41/h4,6,10-14,16,23-25,28H,2-3,5,7-9,15,17-22H2,1H3/t28-/m0/s1
InChIKeySLRFEMWLYDLMLL-NDEPHWFRSA-N
MW702.78 g/mol
LogP6.75
Rot. Bonds11

About (6aS)-2-methoxy-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-methoxy-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 57343880) has the molecular formula C38H41F3N6O4 and a molecular weight of 702.78 g/mol. Its IUPAC name is (6aS)-2-methoxy-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-methoxy-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 CID57343880
Molecular FormulaC38H41F3N6O4
Molecular Weight702.78 g/mol
Exact Mass702.31
IUPAC Name(6aS)-2-methoxy-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
SMILESCOc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C38H41F3N6O4/c1-50-32-23-29-30(42-25-28-9-8-17-46(28)36(29)48)24-33(32)51-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-31-10-4-6-16-47(31)35(43-34)26-11-13-27(14-12-26)38(39,40)41/h4,6,10-14,16,23-25,28H,2-3,5,7-9,15,17-22H2,1H3/t28-/m0/s1
InChIKeySLRFEMWLYDLMLL-NDEPHWFRSA-N
XLogP6.75
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-2-methoxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-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-methoxy-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 57343880) is (6aS)-2-methoxy-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-methoxy-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-methoxy-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 COc1cc2c(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-methoxy-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 SLRFEMWLYDLMLL-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H41F3N6O4/c1-50-32-23-29-30(42-25-28-9-8-17-46(28)36(29)48)24-33(32)51-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-31-10-4-6-16-47(31)35(43-34)26-11-13-27(14-12-26)38(39,40)41/h4,6,10-14,16,23-25,28H,2-3,5,7-9,15,17-22H2,1H3/t28-/m0/s1.
What are the key properties of (6aS)-2-methoxy-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-methoxy-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 702.78 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-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 57343880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).