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

C19H16FN3O5 — CID 118599714

IUPAC2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H16FN3O5/c20-11-2-3-14-16(6-11)27-8-12(7-17(21)24)23(14)19(26)10-1-4-15-13(5-10)22-18(25)9-28-15/h1-6,12H,7-9H2,(H2,21,24)(H,22,25)/t12-/m0/s1
InChIKeyWSOYYBRZDOKCSB-LBPRGKRZSA-N
MW385.35 g/mol
LogP1.44
Rot. Bonds3

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

2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 118599714) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID118599714
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H16FN3O5/c20-11-2-3-14-16(6-11)27-8-12(7-17(21)24)23(14)19(26)10-1-4-15-13(5-10)22-18(25)9-28-15/h1-6,12H,7-9H2,(H2,21,24)(H,22,25)/t12-/m0/s1
InChIKeyWSOYYBRZDOKCSB-LBPRGKRZSA-N
XLogP1.44
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-(4-((4-(3,4-Dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)acetamide
CID 114904
Azd-9977
CID 118599727
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
US10017502, Example 6b
CID 118599769
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
CID 51354854
[(3R)-7-fluoro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 155529443
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 118599714) is 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is NC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is WSOYYBRZDOKCSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16FN3O5/c20-11-2-3-14-16(6-11)27-8-12(7-17(21)24)23(14)19(26)10-1-4-15-13(5-10)22-18(25)9-28-15/h1-6,12H,7-9H2,(H2,21,24)(H,22,25)/t12-/m0/s1.
What are the key properties of 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 385.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 118599714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).