(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

C25H27N3O4 — CID 100713786

IUPAC(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)N2CCOC[C@H]2Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C25H27N3O4/c1-17-25(30)28(22-8-4-5-9-23(22)32-17)11-10-24(29)27-12-13-31-16-19(27)14-18-15-26-21-7-3-2-6-20(18)21/h2-9,15,17,19,26H,10-14,16H2,1H3/t17-,19+/m0/s1
InChIKeyJXOWIOSRGUPLSW-PKOBYXMFSA-N
MW433.51 g/mol
LogP3.14
Rot. Bonds5

About (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 100713786) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID100713786
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)N2CCOC[C@H]2Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C25H27N3O4/c1-17-25(30)28(22-8-4-5-9-23(22)32-17)11-10-24(29)27-12-13-31-16-19(27)14-18-15-26-21-7-3-2-6-20(18)21/h2-9,15,17,19,26H,10-14,16H2,1H3/t17-,19+/m0/s1
InChIKeyJXOWIOSRGUPLSW-PKOBYXMFSA-N
XLogP3.14
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 100713819
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 119637918
[3-(difluoromethoxy)phenyl]-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]methanone
CID 100713757
[3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(3-pyrrolidin-1-ylphenyl)methanone
CID 138058230
(3aS,7aS)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628841
1-(2,3-dimethylmorpholin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110744420
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 52507586
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51079032
(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132979
N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
2-amino-3-(1H-indol-3-yl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774384

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (CID 100713786) is (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCOC[C@H]2Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is JXOWIOSRGUPLSW-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-25(30)28(22-8-4-5-9-23(22)32-17)11-10-24(29)27-12-13-31-16-19(27)14-18-15-26-21-7-3-2-6-20(18)21/h2-9,15,17,19,26H,10-14,16H2,1H3/t17-,19+/m0/s1.
What are the key properties of (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 433.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 100713786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).