tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C35H37FN4O7 — CID 146463657

IUPACtert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)Oc4ccccc4)ncc3c(NC(=O)OC(C)(C)C)c2F)ccc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C35H37FN4O7/c1-20-23(13-14-26-30(20)40(15-16-44-26)33(43)47-35(5,6)7)24-17-21-18-27(38-31(41)45-22-11-9-8-10-12-22)37-19-25(21)29(28(24)36)39-32(42)46-34(2,3)4/h8-14,17-19H,15-16H2,1-7H3,(H,39,42)(H,37,38,41)
InChIKeyFUPGMQSBSVGUIU-UHFFFAOYSA-N
MW644.70 g/mol
LogP8.44
Rot. Bonds4

About tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 146463657) has the molecular formula C35H37FN4O7 and a molecular weight of 644.70 g/mol. Its IUPAC name is tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID146463657
Molecular FormulaC35H37FN4O7
Molecular Weight644.70 g/mol
Exact Mass644.26
IUPAC Nametert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)Oc4ccccc4)ncc3c(NC(=O)OC(C)(C)C)c2F)ccc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C35H37FN4O7/c1-20-23(13-14-26-30(20)40(15-16-44-26)33(43)47-35(5,6)7)24-17-21-18-27(38-31(41)45-22-11-9-8-10-12-22)37-19-25(21)29(28(24)36)39-32(42)46-34(2,3)4/h8-14,17-19H,15-16H2,1-7H3,(H,39,42)(H,37,38,41)
InChIKeyFUPGMQSBSVGUIU-UHFFFAOYSA-N
XLogP8.44
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 146463657) is tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate is Cc1c(-c2cc3cc(NC(=O)Oc4ccccc4)ncc3c(NC(=O)OC(C)(C)C)c2F)ccc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is FUPGMQSBSVGUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O7/c1-20-23(13-14-26-30(20)40(15-16-44-26)33(43)47-35(5,6)7)24-17-21-18-27(38-31(41)45-22-11-9-8-10-12-22)37-19-25(21)29(28(24)36)39-32(42)46-34(2,3)4/h8-14,17-19H,15-16H2,1-7H3,(H,39,42)(H,37,38,41).
What are the key properties of tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 644.70 g/mol, XLogP of 8.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenoxycarbonylamino)isoquinolin-6-yl]-5-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 146463657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).