tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C32H39FN6O7 — CID 146463332

About tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463332) has the molecular formula C32H39FN6O7 and a molecular weight of 638.70 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463332
• Molecular Formula: C32H39FN6O7
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29
• IUPAC Name: tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC4CCOC4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C32H39FN6O7/c1-17-21(14-35-27-26(17)39(9-11-44-27)30(42)46-32(5,6)7)20-12-18-13-23(37-28(40)36-19-8-10-43-16-19)34-15-22(18)25(24(20)33)38-29(41)45-31(2,3)4/h12-15,19H,8-11,16H2,1-7H3,(H,38,41)(H2,34,36,37,40)
• InChIKey: OGBHFONHNSVLBO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 153.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463332) is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)NC4CCOC4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is OGBHFONHNSVLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O7/c1-17-21(14-35-27-26(17)39(9-11-44-27)30(42)46-32(5,6)7)20-12-18-13-23(37-28(40)36-19-8-10-43-16-19)34-15-22(18)25(24(20)33)38-29(41)45-31(2,3)4/h12-15,19H,8-11,16H2,1-7H3,(H,38,41)(H2,34,36,37,40).

What are the key properties of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 638.70 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-ylcarbamoylamino)isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).