8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C13H16ClN3O — CID 66758277

IUPAC8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN([C@@H]2CCNC2)Cc2ccc(Cl)cc2N1
InChIInChI=1S/C13H16ClN3O/c14-10-2-1-9-7-17(11-3-4-15-6-11)8-13(18)16-12(9)5-10/h1-2,5,11,15H,3-4,6-8H2,(H,16,18)/t11-/m1/s1
InChIKeyXAWDNOSCWCKSBT-LLVKDONJSA-N
MW265.74 g/mol
LogP1.46
Rot. Bonds1

About 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 66758277) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID66758277
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN([C@@H]2CCNC2)Cc2ccc(Cl)cc2N1
InChIInChI=1S/C13H16ClN3O/c14-10-2-1-9-7-17(11-3-4-15-6-11)8-13(18)16-12(9)5-10/h1-2,5,11,15H,3-4,6-8H2,(H,16,18)/t11-/m1/s1
InChIKeyXAWDNOSCWCKSBT-LLVKDONJSA-N
XLogP1.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 66758277) is 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN([C@@H]2CCNC2)Cc2ccc(Cl)cc2N1.
What is the InChIKey of 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XAWDNOSCWCKSBT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-10-2-1-9-7-17(11-3-4-15-6-11)8-13(18)16-12(9)5-10/h1-2,5,11,15H,3-4,6-8H2,(H,16,18)/t11-/m1/s1.
What are the key properties of 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 265.74 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 66758277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).