(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H19ClN2O3 — CID 97319056

IUPAC(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CN(Cc2cc(Cl)cc3c2OCOC3)c2ccccc2NC1=O
InChIInChI=1S/C19H19ClN2O3/c1-12-8-22(17-5-3-2-4-16(17)21-19(12)23)9-13-6-15(20)7-14-10-24-11-25-18(13)14/h2-7,12H,8-11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyFQPSUYSKBKVOJR-LBPRGKRZSA-N
MW358.83 g/mol
LogP3.80
Rot. Bonds2

About (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 97319056) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID97319056
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CN(Cc2cc(Cl)cc3c2OCOC3)c2ccccc2NC1=O
InChIInChI=1S/C19H19ClN2O3/c1-12-8-22(17-5-3-2-4-16(17)21-19(12)23)9-13-6-15(20)7-14-10-24-11-25-18(13)14/h2-7,12H,8-11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyFQPSUYSKBKVOJR-LBPRGKRZSA-N
XLogP3.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 97319056) is (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CN(Cc2cc(Cl)cc3c2OCOC3)c2ccccc2NC1=O.
What is the InChIKey of (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is FQPSUYSKBKVOJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12-8-22(17-5-3-2-4-16(17)21-19(12)23)9-13-6-15(20)7-14-10-24-11-25-18(13)14/h2-7,12H,8-11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 358.83 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 97319056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).