(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C22H24N2O2 — CID 101374992

IUPAC(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC(C)N1C(=O)[C@]2(Cc3ccccc3)CCCN2C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O2/c1-16(2)24-19-12-7-6-11-18(19)20(25)23-14-8-13-22(23,21(24)26)15-17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3/t22-/m1/s1
InChIKeySWBVPQVPYRLDCI-JOCHJYFZSA-N
MW348.45 g/mol
LogP3.66
Rot. Bonds3

About (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 101374992) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID101374992
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC(C)N1C(=O)[C@]2(Cc3ccccc3)CCCN2C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O2/c1-16(2)24-19-12-7-6-11-18(19)20(25)23-14-8-13-22(23,21(24)26)15-17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3/t22-/m1/s1
InChIKeySWBVPQVPYRLDCI-JOCHJYFZSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 101374992) is (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CC(C)N1C(=O)[C@]2(Cc3ccccc3)CCCN2C(=O)c2ccccc21.
What is the InChIKey of (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is SWBVPQVPYRLDCI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16(2)24-19-12-7-6-11-18(19)20(25)23-14-8-13-22(23,21(24)26)15-17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3/t22-/m1/s1.
What are the key properties of (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 348.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6a-benzyl-5-propan-2-yl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 101374992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).