(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C19H21ClN2O2 — CID 96571523

IUPAC(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1cc(OCCN2C(=O)[C@H](C)CNc3ccccc32)ccc1Cl
InChIInChI=1S/C19H21ClN2O2/c1-13-11-15(7-8-16(13)20)24-10-9-22-18-6-4-3-5-17(18)21-12-14(2)19(22)23/h3-8,11,14,21H,9-10,12H2,1-2H3/t14-/m1/s1
InChIKeyZGTOTZJDLXJISN-CQSZACIVSA-N
MW344.84 g/mol
LogP4.12
Rot. Bonds4

About (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 96571523) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID96571523
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1cc(OCCN2C(=O)[C@H](C)CNc3ccccc32)ccc1Cl
InChIInChI=1S/C19H21ClN2O2/c1-13-11-15(7-8-16(13)20)24-10-9-22-18-6-4-3-5-17(18)21-12-14(2)19(22)23/h3-8,11,14,21H,9-10,12H2,1-2H3/t14-/m1/s1
InChIKeyZGTOTZJDLXJISN-CQSZACIVSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 96571523) is (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is Cc1cc(OCCN2C(=O)[C@H](C)CNc3ccccc32)ccc1Cl.
What is the InChIKey of (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is ZGTOTZJDLXJISN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-13-11-15(7-8-16(13)20)24-10-9-22-18-6-4-3-5-17(18)21-12-14(2)19(22)23/h3-8,11,14,21H,9-10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 344.84 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 96571523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).