4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid

C19H20F2N2O4 — CID 139670720

IUPAC4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1=CN(C2CC2)c2c(cc(F)c(N3CCC4(CC4CO)C3)c2F)O1
InChIInChI=1S/C19H20F2N2O4/c20-12-5-13-17(23(11-1-2-11)7-14(27-13)18(25)26)15(21)16(12)22-4-3-19(9-22)6-10(19)8-24/h5,7,10-11,24H,1-4,6,8-9H2,(H,25,26)
InChIKeySXOQVKUXYIKPOS-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.46
Rot. Bonds4

About 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid

4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid (PubChem CID 139670720) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid
PubChem CID139670720
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1=CN(C2CC2)c2c(cc(F)c(N3CCC4(CC4CO)C3)c2F)O1
InChIInChI=1S/C19H20F2N2O4/c20-12-5-13-17(23(11-1-2-11)7-14(27-13)18(25)26)15(21)16(12)22-4-3-19(9-22)6-10(19)8-24/h5,7,10-11,24H,1-4,6,8-9H2,(H,25,26)
InChIKeySXOQVKUXYIKPOS-UHFFFAOYSA-N
XLogP2.46
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid with MolForge

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Related Compounds

6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid
CID 139670715
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 175711644
16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
CID 19961966
tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate
CID 158844486
5-cyclopropyl-8-fluoro-6-methoxy-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid
CID 170454424
1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417097
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
CID 98041521
1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine
CID 107084575
7-(2-amino-5-azaspiro[2.4]heptan-5-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 67881057
3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid
CID 103356443
7-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988976

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid (CID 139670720) is 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1=CN(C2CC2)c2c(cc(F)c(N3CCC4(CC4CO)C3)c2F)O1.
What is the InChIKey of 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is SXOQVKUXYIKPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c20-12-5-13-17(23(11-1-2-11)7-14(27-13)18(25)26)15(21)16(12)22-4-3-19(9-22)6-10(19)8-24/h5,7,10-11,24H,1-4,6,8-9H2,(H,25,26).
What are the key properties of 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid?
4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 139670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).