[(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

About [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 158890145) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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	[(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID	158890145
Molecular Formula	C27H30FN5O4
Molecular Weight	507.57 g/mol
Exact Mass	507.23
IUPAC Name	[(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILES	CC(=O)C[C@@H]1CCCC[C@H]1OC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
InChI	InChI=1S/C27H30FN5O4/c1-14(34)9-16-5-3-4-6-21(16)37-27(35)33-22-11-17-10-18(23(28)24(29)20(17)13-31-22)19-12-32-26-25(15(19)2)30-7-8-36-26/h10-13,16,21,30H,3-9,29H2,1-2H3,(H,31,33,35)/t16-,21+/m0/s1
InChIKey	RTFKUSOPHYYHFN-HRAATJIYSA-N
XLogP	5.22
TPSA	128.46 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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 [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 158890145) is [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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 [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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 [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is CC(=O)C[C@@H]1CCCC[C@H]1OC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1.

What is the InChIKey of [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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 RTFKUSOPHYYHFN-HRAATJIYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-14(34)9-16-5-3-4-6-21(16)37-27(35)33-22-11-17-10-18(23(28)24(29)20(17)13-31-22)19-12-32-26-25(15(19)2)30-7-8-36-26/h10-13,16,21,30H,3-9,29H2,1-2H3,(H,31,33,35)/t16-,21+/m0/s1.

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

[(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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 507.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-(2-oxopropyl)cyclohexyl] N-[8-amino-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 158890145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).