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

C37H38F3N6O3P — CID 88534901

IUPAC(6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1/P=C(\C)CC(C)N1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H38F3N6O3P/c1-23(19-24(2)50-32-21-29-28(20-31(32)49-3)35(47)45-14-6-7-27(45)22-41-29)43-15-17-44(18-16-43)36(48)33-30-8-4-5-13-46(30)34(42-33)25-9-11-26(12-10-25)37(38,39)40/h4-5,8-13,20-23,27H,6-7,14-19H2,1-3H3/t23?,27-/m0/s1
InChIKeyYGBBINJTDMGCAZ-JVHFYALYSA-N
MW702.72 g/mol
LogP6.35
Rot. Bonds7

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

(6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 88534901) has the molecular formula C37H38F3N6O3P and a molecular weight of 702.72 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID88534901
Molecular FormulaC37H38F3N6O3P
Molecular Weight702.72 g/mol
Exact Mass702.27
IUPAC Name(6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1/P=C(\C)CC(C)N1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H38F3N6O3P/c1-23(19-24(2)50-32-21-29-28(20-31(32)49-3)35(47)45-14-6-7-27(45)22-41-29)43-15-17-44(18-16-43)36(48)33-30-8-4-5-13-46(30)34(42-33)25-9-11-26(12-10-25)37(38,39)40/h4-5,8-13,20-23,27H,6-7,14-19H2,1-3H3/t23?,27-/m0/s1
InChIKeyYGBBINJTDMGCAZ-JVHFYALYSA-N
XLogP6.35
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 88534901) is (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1/P=C(\C)CC(C)N1CCN(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-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is YGBBINJTDMGCAZ-JVHFYALYSA-N. The full InChI is InChI=1S/C37H38F3N6O3P/c1-23(19-24(2)50-32-21-29-28(20-31(32)49-3)35(47)45-14-6-7-27(45)22-41-29)43-15-17-44(18-16-43)36(48)33-30-8-4-5-13-46(30)34(42-33)25-9-11-26(12-10-25)37(38,39)40/h4-5,8-13,20-23,27H,6-7,14-19H2,1-3H3/t23?,27-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 702.72 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentan-2-ylidenephosphanyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 88534901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).