6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one

C19H17FN2O5 — CID 155527406

IUPAC6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3c4ccc(F)cc4OC[C@@H]3CCO)cc2N1
InChIInChI=1S/C19H17FN2O5/c20-12-2-3-15-17(8-12)26-9-13(5-6-23)22(15)19(25)11-1-4-16-14(7-11)21-18(24)10-27-16/h1-4,7-8,13,23H,5-6,9-10H2,(H,21,24)/t13-/m0/s1
InChIKeyCXMYQNASVPFTNM-ZDUSSCGKSA-N
MW372.35 g/mol
LogP1.95
Rot. Bonds3

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

6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155527406) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID155527406
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3c4ccc(F)cc4OC[C@@H]3CCO)cc2N1
InChIInChI=1S/C19H17FN2O5/c20-12-2-3-15-17(8-12)26-9-13(5-6-23)22(15)19(25)11-1-4-16-14(7-11)21-18(24)10-27-16/h1-4,7-8,13,23H,5-6,9-10H2,(H,21,24)/t13-/m0/s1
InChIKeyCXMYQNASVPFTNM-ZDUSSCGKSA-N
XLogP1.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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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
4-(3-Carboxypropyl)-8-[[4-(5-phenylpentoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11307317
(S)-4-(3-carboxypropyl)-8-(4-(4-phenylbutoxy)benzamido)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylic acid
CID 11398475
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
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 155527406) is 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3c4ccc(F)cc4OC[C@@H]3CCO)cc2N1.
What is the InChIKey of 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CXMYQNASVPFTNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17FN2O5/c20-12-2-3-15-17(8-12)26-9-13(5-6-23)22(15)19(25)11-1-4-16-14(7-11)21-18(24)10-27-16/h1-4,7-8,13,23H,5-6,9-10H2,(H,21,24)/t13-/m0/s1.
What are the key properties of 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 372.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155527406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).