(6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C23H34N2O — CID 162303227

IUPAC(6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCCc1c(C)c(C)c2c(c1C)N(C)C(C)[C@@H]1CC(C)=C(C)N1C2=O
InChIInChI=1S/C23H34N2O/c1-9-10-11-19-14(3)15(4)21-22(16(19)5)24(8)18(7)20-12-13(2)17(6)25(20)23(21)26/h18,20H,9-12H2,1-8H3/t18?,20-/m0/s1
InChIKeyOTEKOLXWQOAFQU-IJHRGXPZSA-N
MW354.54 g/mol
LogP5.30
Rot. Bonds3

About (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 162303227) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID162303227
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name(6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCCc1c(C)c(C)c2c(c1C)N(C)C(C)[C@@H]1CC(C)=C(C)N1C2=O
InChIInChI=1S/C23H34N2O/c1-9-10-11-19-14(3)15(4)21-22(16(19)5)24(8)18(7)20-12-13(2)17(6)25(20)23(21)26/h18,20H,9-12H2,1-8H3/t18?,20-/m0/s1
InChIKeyOTEKOLXWQOAFQU-IJHRGXPZSA-N
XLogP5.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 162303227) is (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCCCc1c(C)c(C)c2c(c1C)N(C)C(C)[C@@H]1CC(C)=C(C)N1C2=O.
What is the InChIKey of (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is OTEKOLXWQOAFQU-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H34N2O/c1-9-10-11-19-14(3)15(4)21-22(16(19)5)24(8)18(7)20-12-13(2)17(6)25(20)23(21)26/h18,20H,9-12H2,1-8H3/t18?,20-/m0/s1.
What are the key properties of (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 354.54 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-butyl-1,2,4,5,6,8,9-heptamethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 162303227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).