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

C21H26N4O4 — CID 95502212

IUPAC(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)Nc1cnccc1C)CO2
InChIInChI=1S/C21H26N4O4/c1-14-6-7-22-12-17(14)24-20(26)11-16-13-29-19-5-4-15(10-18(19)25(16)2)21(27)23-8-9-28-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyFHSPRLVNMVQHEZ-INIZCTEOSA-N
MW398.46 g/mol
LogP1.99
Rot. Bonds7

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

(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95502212) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95502212
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)Nc1cnccc1C)CO2
InChIInChI=1S/C21H26N4O4/c1-14-6-7-22-12-17(14)24-20(26)11-16-13-29-19-5-4-15(10-18(19)25(16)2)21(27)23-8-9-28-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyFHSPRLVNMVQHEZ-INIZCTEOSA-N
XLogP1.99
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.99
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

(3R)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95563571
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-(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-(oxan-4-ylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95561360
(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)-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
(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95553783

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (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) is (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)Nc1cnccc1C)CO2.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is FHSPRLVNMVQHEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-6-7-22-12-17(14)24-20(26)11-16-13-29-19-5-4-15(10-18(19)25(16)2)21(27)23-8-9-28-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.99, 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-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95502212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).