(6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C16H22N2O — CID 163507926

IUPAC(6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC(C)[C@@H]1CCN2C(=O)c3ccccc3N(C)C[C@H]12
InChIInChI=1S/C16H22N2O/c1-11(2)12-8-9-18-15(12)10-17(3)14-7-5-4-6-13(14)16(18)19/h4-7,11-12,15H,8-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyDADHEOAELUZGBP-SWLSCSKDSA-N
MW258.37 g/mol
LogP2.62
Rot. Bonds1

About (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 163507926) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID163507926
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC(C)[C@@H]1CCN2C(=O)c3ccccc3N(C)C[C@H]12
InChIInChI=1S/C16H22N2O/c1-11(2)12-8-9-18-15(12)10-17(3)14-7-5-4-6-13(14)16(18)19/h4-7,11-12,15H,8-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyDADHEOAELUZGBP-SWLSCSKDSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 163507926) is (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC(C)[C@@H]1CCN2C(=O)c3ccccc3N(C)C[C@H]12.
What is the InChIKey of (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is DADHEOAELUZGBP-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11(2)12-8-9-18-15(12)10-17(3)14-7-5-4-6-13(14)16(18)19/h4-7,11-12,15H,8-10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 258.37 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-5-methyl-7-propan-2-yl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 163507926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).