tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C33H31ClFN5O4 — CID 166082115

IUPACtert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C4CC4)C5=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C33H31ClFN5O4/c1-17-24(14-37-30-29(17)39(9-10-43-30)32(42)44-33(2,3)4)23-12-18-13-26(36-15-25(18)27(34)28(23)35)38-20-5-8-22-19(11-20)16-40(31(22)41)21-6-7-21/h5,8,11-15,21H,6-7,9-10,16H2,1-4H3,(H,36,38)
InChIKeyMTHKVKXGIIEFHZ-UHFFFAOYSA-N
MW616.09 g/mol
LogP7.39
Rot. Bonds4

About tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 166082115) has the molecular formula C33H31ClFN5O4 and a molecular weight of 616.09 g/mol. Its IUPAC name is tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID166082115
Molecular FormulaC33H31ClFN5O4
Molecular Weight616.09 g/mol
Exact Mass615.20
IUPAC Nametert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C4CC4)C5=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C33H31ClFN5O4/c1-17-24(14-37-30-29(17)39(9-10-43-30)32(42)44-33(2,3)4)23-12-18-13-26(36-15-25(18)27(34)28(23)35)38-20-5-8-22-19(11-20)16-40(31(22)41)21-6-7-21/h5,8,11-15,21H,6-7,9-10,16H2,1-4H3,(H,36,38)
InChIKeyMTHKVKXGIIEFHZ-UHFFFAOYSA-N
XLogP7.39
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.09
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)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-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 166082115) is tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)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-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)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-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C4CC4)C5=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is MTHKVKXGIIEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN5O4/c1-17-24(14-37-30-29(17)39(9-10-43-30)32(42)44-33(2,3)4)23-12-18-13-26(36-15-25(18)27(34)28(23)35)38-20-5-8-22-19(11-20)16-40(31(22)41)21-6-7-21/h5,8,11-15,21H,6-7,9-10,16H2,1-4H3,(H,36,38).
What are the key properties of tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 616.09 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 166082115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).