(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C24H25F2N5O4S — CID 69377248

IUPAC(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C(O)Nc1ccnc2c(F)cc(F)cc12.O=C1CSc2ccc(CN[C@@H]3CCCC[C@H]3O)nc2N1
InChIInChI=1S/C14H19N3O2S.C10H6F2N2O2/c18-11-4-2-1-3-10(11)15-7-9-5-6-12-14(16-9)17-13(19)8-20-12;11-5-3-6-8(14-10(15)16)1-2-13-9(6)7(12)4-5/h5-6,10-11,15,18H,1-4,7-8H2,(H,16,17,19);1-4H,(H,13,14)(H,15,16)/t10-,11-;/m1./s1
InChIKeyFBJMCWXPYXVWIG-NDXYWBNTSA-N
MW517.56 g/mol
LogP4.12
Rot. Bonds4

About (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 69377248) has the molecular formula C24H25F2N5O4S and a molecular weight of 517.56 g/mol. Its IUPAC name is (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID69377248
Molecular FormulaC24H25F2N5O4S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C(O)Nc1ccnc2c(F)cc(F)cc12.O=C1CSc2ccc(CN[C@@H]3CCCC[C@H]3O)nc2N1
InChIInChI=1S/C14H19N3O2S.C10H6F2N2O2/c18-11-4-2-1-3-10(11)15-7-9-5-6-12-14(16-9)17-13(19)8-20-12;11-5-3-6-8(14-10(15)16)1-2-13-9(6)7(12)4-5/h5-6,10-11,15,18H,1-4,7-8H2,(H,16,17,19);1-4H,(H,13,14)(H,15,16)/t10-,11-;/m1./s1
InChIKeyFBJMCWXPYXVWIG-NDXYWBNTSA-N
XLogP4.12
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 69377248) is (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is O=C(O)Nc1ccnc2c(F)cc(F)cc12.O=C1CSc2ccc(CN[C@@H]3CCCC[C@H]3O)nc2N1.
What is the InChIKey of (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is FBJMCWXPYXVWIG-NDXYWBNTSA-N. The full InChI is InChI=1S/C14H19N3O2S.C10H6F2N2O2/c18-11-4-2-1-3-10(11)15-7-9-5-6-12-14(16-9)17-13(19)8-20-12;11-5-3-6-8(14-10(15)16)1-2-13-9(6)7(12)4-5/h5-6,10-11,15,18H,1-4,7-8H2,(H,16,17,19);1-4H,(H,13,14)(H,15,16)/t10-,11-;/m1./s1.
What are the key properties of (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 517.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 69377248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).