7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C28H27FN6O4 — CID 166791873

IUPAC7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCC[C@H]1C(c2cnn(C)c2)[C@H]1C(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)O)CCO4)c(F)cc2cn1
InChIInChI=1S/C28H27FN6O4/c1-4-18-23(17-11-32-34(3)13-17)24(18)26(36)33-22-9-15-7-19(21(29)8-16(15)10-30-22)20-12-31-27-25(14(20)2)35(28(37)38)5-6-39-27/h7-13,18,23-24H,4-6H2,1-3H3,(H,37,38)(H,30,33,36)/t18-,23?,24-/m0/s1
InChIKeyJWMAPPXFSQPQIN-WOPGWRJJSA-N
MW530.56 g/mol
LogP4.73
Rot. Bonds5

About 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 166791873) has the molecular formula C28H27FN6O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
PubChem CID166791873
Molecular FormulaC28H27FN6O4
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC Name7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
SMILESCC[C@H]1C(c2cnn(C)c2)[C@H]1C(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)O)CCO4)c(F)cc2cn1
InChIInChI=1S/C28H27FN6O4/c1-4-18-23(17-11-32-34(3)13-17)24(18)26(36)33-22-9-15-7-19(21(29)8-16(15)10-30-22)20-12-31-27-25(14(20)2)35(28(37)38)5-6-39-27/h7-13,18,23-24H,4-6H2,1-3H3,(H,37,38)(H,30,33,36)/t18-,23?,24-/m0/s1
InChIKeyJWMAPPXFSQPQIN-WOPGWRJJSA-N
XLogP4.73
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 7-[3-[[(1S,3S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 161389776
(1R,2R,3R)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342602
(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 162471573
(1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172846620
(1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 176695220
tert-butyl 7-[7-fluoro-3-[[(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176694952
7-[7-fluoro-3-[[6-(2-morpholin-4-ylethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 159704100
(1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536269
(1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536464
(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135343497
7-[3-(cyclopropylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463706
7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463596

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The IUPAC name of 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 166791873) is 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.
What is the SMILES notation for 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The canonical SMILES for 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is CC[C@H]1C(c2cnn(C)c2)[C@H]1C(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)O)CCO4)c(F)cc2cn1.
What is the InChIKey of 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
The InChIKey is JWMAPPXFSQPQIN-WOPGWRJJSA-N. The full InChI is InChI=1S/C28H27FN6O4/c1-4-18-23(17-11-32-34(3)13-17)24(18)26(36)33-22-9-15-7-19(21(29)8-16(15)10-30-22)20-12-31-27-25(14(20)2)35(28(37)38)5-6-39-27/h7-13,18,23-24H,4-6H2,1-3H3,(H,37,38)(H,30,33,36)/t18-,23?,24-/m0/s1.
What are the key properties of 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?
7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 530.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 166791873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).