piperidin-4-yl 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

C23H25FN6O3 — CID 146463472

IUPACpiperidin-4-yl 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
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCNCC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H25FN6O3/c1-12-16(10-29-22-21(12)27-6-7-32-22)15-8-13-9-18(28-11-17(13)20(25)19(15)24)30-23(31)33-14-2-4-26-5-3-14/h8-11,14,26-27H,2-7,25H2,1H3,(H,28,30,31)
InChIKeyPEEBINFRXGJXKU-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.43
Rot. Bonds3

About piperidin-4-yl 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

piperidin-4-yl 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 146463472) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is piperidin-4-yl 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 Namepiperidin-4-yl 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 CID146463472
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Namepiperidin-4-yl 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
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCNCC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H25FN6O3/c1-12-16(10-29-22-21(12)27-6-7-32-22)15-8-13-9-18(28-11-17(13)20(25)19(15)24)30-23(31)33-14-2-4-26-5-3-14/h8-11,14,26-27H,2-7,25H2,1H3,(H,28,30,31)
InChIKeyPEEBINFRXGJXKU-UHFFFAOYSA-N
XLogP3.43
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 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 piperidin-4-yl 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 146463472) is piperidin-4-yl 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 piperidin-4-yl 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 piperidin-4-yl 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 Cc1c(-c2cc3cc(NC(=O)OC4CCNCC4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of piperidin-4-yl 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 PEEBINFRXGJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-12-16(10-29-22-21(12)27-6-7-32-22)15-8-13-9-18(28-11-17(13)20(25)19(15)24)30-23(31)33-14-2-4-26-5-3-14/h8-11,14,26-27H,2-7,25H2,1H3,(H,28,30,31).
What are the key properties of piperidin-4-yl 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?
piperidin-4-yl 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 452.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 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 146463472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).