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

C32H35FN6O4 — CID 161389776

IUPACtert-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
SMILESCCC1[C@H](C(=O)Nc2cc3cc(-c4cnc5c(c4C)N(C(=O)OC(C)(C)C)CCO5)c(F)cc3cn2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C32H35FN6O4/c1-7-21-26(20-14-36-38(6)16-20)27(21)29(40)37-25-12-18-10-22(24(33)11-19(18)13-34-25)23-15-35-30-28(17(23)2)39(8-9-42-30)31(41)43-32(3,4)5/h10-16,21,26-27H,7-9H2,1-6H3,(H,34,37,40)/t21?,26-,27-/m0/s1
InChIKeyVSVHPXWEXDSWAQ-KFTXQHHCSA-N
MW586.67 g/mol
LogP5.99
Rot. Bonds5

About 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

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 (PubChem CID 161389776) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161389776
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Nametert-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
SMILESCCC1[C@H](C(=O)Nc2cc3cc(-c4cnc5c(c4C)N(C(=O)OC(C)(C)C)CCO5)c(F)cc3cn2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C32H35FN6O4/c1-7-21-26(20-14-36-38(6)16-20)27(21)29(40)37-25-12-18-10-22(24(33)11-19(18)13-34-25)23-15-35-30-28(17(23)2)39(8-9-42-30)31(41)43-32(3,4)5/h10-16,21,26-27H,7-9H2,1-6H3,(H,34,37,40)/t21?,26-,27-/m0/s1
InChIKeyVSVHPXWEXDSWAQ-KFTXQHHCSA-N
XLogP5.99
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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
tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463468
tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463402
tert-butyl 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-carboxylate
CID 146463498
tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146488664
tert-butyl 7-[7-fluoro-3-[(3-fluorocyclobutyl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463552
tert-butyl 7-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463274
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1[C@H](C(=O)Nc2cc3cc(-c4cnc5c(c4C)N(C(=O)OC(C)(C)C)CCO5)c(F)cc3cn2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 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?
The InChIKey is VSVHPXWEXDSWAQ-KFTXQHHCSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-7-21-26(20-14-36-38(6)16-20)27(21)29(40)37-25-12-18-10-22(24(33)11-19(18)13-34-25)23-15-35-30-28(17(23)2)39(8-9-42-30)31(41)43-32(3,4)5/h10-16,21,26-27H,7-9H2,1-6H3,(H,34,37,40)/t21?,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 586.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161389776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).