(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C20H29N3O5 — CID 95561360

IUPAC(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NC1CCOCC1)CO2
InChIInChI=1S/C20H29N3O5/c1-23-16(12-19(24)22-15-5-8-27-9-6-15)13-28-18-4-3-14(11-17(18)23)20(25)21-7-10-26-2/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,21,25)(H,22,24)/t16-/m0/s1
InChIKeyYCPCKHMMLSLZOO-INIZCTEOSA-N
MW391.47 g/mol
LogP0.95
Rot. Bonds7

About (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95561360) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95561360
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NC1CCOCC1)CO2
InChIInChI=1S/C20H29N3O5/c1-23-16(12-19(24)22-15-5-8-27-9-6-15)13-28-18-4-3-14(11-17(18)23)20(25)21-7-10-26-2/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,21,25)(H,22,24)/t16-/m0/s1
InChIKeyYCPCKHMMLSLZOO-INIZCTEOSA-N
XLogP0.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56870483
N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56880410
(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95476889
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95476888
(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95557738
(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95563571
(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95548818
(3S)-3-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554180
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95509784
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95502212
(3S)-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95403192
4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 157013275

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95561360) is (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NC1CCOCC1)CO2.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is YCPCKHMMLSLZOO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-23-16(12-19(24)22-15-5-8-27-9-6-15)13-28-18-4-3-14(11-17(18)23)20(25)21-7-10-26-2/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,21,25)(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).