(2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C25H23ClFN5O3 — CID 166791888

About (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

(2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 166791888) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• PubChem CID: 166791888
• Molecular Formula: C25H23ClFN5O3
• Molecular Weight: 495.94 g/mol
• Exact Mass: 495.15
• IUPAC Name: (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCCCC4C#N)ncc3c(Cl)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C25H23ClFN5O3/c1-13-17(11-31-24-23(13)29-6-7-34-24)16-8-15-9-20(30-12-18(15)21(26)22(16)27)32-25(33)35-19-5-3-2-4-14(19)10-28/h8-9,11-12,14,19,29H,2-7H2,1H3,(H,30,32,33)
• InChIKey: WUFNWEYUQZRUIR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.94
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The IUPAC name of (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 166791888) is (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

What is the SMILES notation for (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The canonical SMILES for (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CCCCC4C#N)ncc3c(Cl)c2F)cnc2c1NCCO2.

What is the InChIKey of (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The InChIKey is WUFNWEYUQZRUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-13-17(11-31-24-23(13)29-6-7-34-24)16-8-15-9-20(30-12-18(15)21(26)22(16)27)32-25(33)35-19-5-3-2-4-14(19)10-28/h8-9,11-12,14,19,29H,2-7H2,1H3,(H,30,32,33).

What are the key properties of (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

(2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 495.94 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyanocyclohexyl) N-[8-chloro-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 166791888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).