(1,3,3-trimethylpiperidin-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

C26H31FN6O3 — CID 146463259

IUPAC(1,3,3-trimethylpiperidin-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)OC4CCN(C)CC4(C)C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H31FN6O3/c1-14-17(11-31-24-23(14)29-6-8-35-24)16-9-15-10-20(30-12-18(15)22(28)21(16)27)32-25(34)36-19-5-7-33(4)13-26(19,2)3/h9-12,19,29H,5-8,13,28H2,1-4H3,(H,30,32,34)
InChIKeyYUUGXGGJHQLHHT-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.41
Rot. Bonds3

About (1,3,3-trimethylpiperidin-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

(1,3,3-trimethylpiperidin-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 146463259) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is (1,3,3-trimethylpiperidin-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 Name(1,3,3-trimethylpiperidin-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 CID146463259
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name(1,3,3-trimethylpiperidin-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)OC4CCN(C)CC4(C)C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H31FN6O3/c1-14-17(11-31-24-23(14)29-6-8-35-24)16-9-15-10-20(30-12-18(15)22(28)21(16)27)32-25(34)36-19-5-7-33(4)13-26(19,2)3/h9-12,19,29H,5-8,13,28H2,1-4H3,(H,30,32,34)
InChIKeyYUUGXGGJHQLHHT-UHFFFAOYSA-N
XLogP4.41
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.41
H-Bond Donors ≤ 53
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 (1,3,3-trimethylpiperidin-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 (1,3,3-trimethylpiperidin-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 146463259) is (1,3,3-trimethylpiperidin-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 (1,3,3-trimethylpiperidin-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 (1,3,3-trimethylpiperidin-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)OC4CCN(C)CC4(C)C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of (1,3,3-trimethylpiperidin-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 YUUGXGGJHQLHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-14-17(11-31-24-23(14)29-6-8-35-24)16-9-15-10-20(30-12-18(15)22(28)21(16)27)32-25(34)36-19-5-7-33(4)13-26(19,2)3/h9-12,19,29H,5-8,13,28H2,1-4H3,(H,30,32,34).
What are the key properties of (1,3,3-trimethylpiperidin-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?
(1,3,3-trimethylpiperidin-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 494.57 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethylpiperidin-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 146463259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).