tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate

C29H38ClFN4O5 — CID 140801623

About tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate

tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate (PubChem CID 140801623) has the molecular formula C29H38ClFN4O5 and a molecular weight of 577.10 g/mol. Its IUPAC name is tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate
• PubChem CID: 140801623
• Molecular Formula: C29H38ClFN4O5
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.25
• IUPAC Name: tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate
• SMILES: Cc1c(N2CC3CC3(NC(=O)OC(C)(C)C)C2)c(F)cc2c(CNC(=O)OC(C)(C)C)c(Cl)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C29H38ClFN4O5/c1-15-22-18(19(12-32-25(37)39-27(2,3)4)21(30)24(36)35(22)17-8-9-17)10-20(31)23(15)34-13-16-11-29(16,14-34)33-26(38)40-28(5,6)7/h10,16-17H,8-9,11-14H2,1-7H3,(H,32,37)(H,33,38)
• InChIKey: PRDVJXORBFLXII-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate (CID 140801623) is tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate is Cc1c(N2CC3CC3(NC(=O)OC(C)(C)C)C2)c(F)cc2c(CNC(=O)OC(C)(C)C)c(Cl)c(=O)n(C3CC3)c12.

What is the InChIKey of tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate?

The InChIKey is PRDVJXORBFLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O5/c1-15-22-18(19(12-32-25(37)39-27(2,3)4)21(30)24(36)35(22)17-8-9-17)10-20(31)23(15)34-13-16-11-29(16,14-34)33-26(38)40-28(5,6)7/h10,16-17H,8-9,11-14H2,1-7H3,(H,32,37)(H,33,38).

What are the key properties of tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate?

tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate has a molecular weight of 577.10 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-chloro-1-cyclopropyl-6-fluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate is sourced from PubChem (CID 140801623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).