(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

C20H27N3O4 — CID 95403192

IUPAC(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
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N1CC=CCC1)CO2
InChIInChI=1S/C20H27N3O4/c1-22-16(13-19(24)23-9-4-3-5-10-23)14-27-18-7-6-15(12-17(18)22)20(25)21-8-11-26-2/h3-4,6-7,12,16H,5,8-11,13-14H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyIRBHAJPASSYTQO-INIZCTEOSA-N
MW373.45 g/mol
LogP1.44
Rot. Bonds6

About (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

(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 (PubChem CID 95403192) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95403192
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(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
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N1CC=CCC1)CO2
InChIInChI=1S/C20H27N3O4/c1-22-16(13-19(24)23-9-4-3-5-10-23)14-27-18-7-6-15(12-17(18)22)20(25)21-8-11-26-2/h3-4,6-7,12,16H,5,8-11,13-14H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyIRBHAJPASSYTQO-INIZCTEOSA-N
XLogP1.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(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-(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
N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56880410
(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-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95561360
(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)-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-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N1CC=CCC1)CO2.
What is the InChIKey of (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?
The InChIKey is IRBHAJPASSYTQO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-22-16(13-19(24)23-9-4-3-5-10-23)14-27-18-7-6-15(12-17(18)22)20(25)21-8-11-26-2/h3-4,6-7,12,16H,5,8-11,13-14H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95403192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).