N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C21H21N3O5 — CID 147930449

IUPACN-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCNC(=O)C[C@H]1COc2cc(C)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H21N3O5/c1-12-3-5-16-18(7-12)28-10-14(9-19(25)22-2)24(16)21(27)13-4-6-17-15(8-13)23-20(26)11-29-17/h3-8,14H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyIJTNKDPWHRABRX-AWEZNQCLSA-N
MW395.42 g/mol
LogP1.87
Rot. Bonds3

About N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 147930449) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID147930449
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCNC(=O)C[C@H]1COc2cc(C)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H21N3O5/c1-12-3-5-16-18(7-12)28-10-14(9-19(25)22-2)24(16)21(27)13-4-6-17-15(8-13)23-20(26)11-29-17/h3-8,14H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyIJTNKDPWHRABRX-AWEZNQCLSA-N
XLogP1.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 147930449) is N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is CNC(=O)C[C@H]1COc2cc(C)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is IJTNKDPWHRABRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-3-5-16-18(7-12)28-10-14(9-19(25)22-2)24(16)21(27)13-4-6-17-15(8-13)23-20(26)11-29-17/h3-8,14H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 395.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3S)-7-methyl-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 147930449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).