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

C22H28N2O2 — CID 39115758

IUPAC(3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C(C)C)c(OCCN2C(=O)[C@H](C)CNc3ccccc32)c1
InChIInChI=1S/C22H28N2O2/c1-15(2)18-10-9-16(3)13-21(18)26-12-11-24-20-8-6-5-7-19(20)23-14-17(4)22(24)25/h5-10,13,15,17,23H,11-12,14H2,1-4H3/t17-/m1/s1
InChIKeyHAKZRWXCQXXHJV-QGZVFWFLSA-N
MW352.48 g/mol
LogP4.59
Rot. Bonds5

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

(3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 39115758) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID39115758
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C(C)C)c(OCCN2C(=O)[C@H](C)CNc3ccccc32)c1
InChIInChI=1S/C22H28N2O2/c1-15(2)18-10-9-16(3)13-21(18)26-12-11-24-20-8-6-5-7-19(20)23-14-17(4)22(24)25/h5-10,13,15,17,23H,11-12,14H2,1-4H3/t17-/m1/s1
InChIKeyHAKZRWXCQXXHJV-QGZVFWFLSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 71670984
5-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896312
N-[(3S)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-oxo-3H-indol-3-yl]acetamide
CID 7447214
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884389
3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243496
5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896309
5'-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177851
(3R)-3-hydroxy-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 7444599
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
1-[2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]ethyl]pyridin-2-one
CID 82898565
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 2944173

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 39115758) is (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is Cc1ccc(C(C)C)c(OCCN2C(=O)[C@H](C)CNc3ccccc32)c1.
What is the InChIKey of (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is HAKZRWXCQXXHJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15(2)18-10-9-16(3)13-21(18)26-12-11-24-20-8-6-5-7-19(20)23-14-17(4)22(24)25/h5-10,13,15,17,23H,11-12,14H2,1-4H3/t17-/m1/s1.
What are the key properties of (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 352.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 39115758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).