[(1R,2S)-2-hydroxycyclobutyl] 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

C22H22FN5O4 — CID 146488382

IUPAC[(1R,2S)-2-hydroxycyclobutyl] 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)O[C@@H]4CC[C@@H]4O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O4/c1-10-13(8-27-21-20(10)25-4-5-31-21)12-6-11-7-17(26-9-14(11)19(24)18(12)23)28-22(30)32-16-3-2-15(16)29/h6-9,15-16,25,29H,2-5,24H2,1H3,(H,26,28,30)/t15-,16+/m0/s1
InChIKeyKRIADXIRUBBYBR-JKSUJKDBSA-N
MW439.45 g/mol
LogP3.20
Rot. Bonds3

About [(1R,2S)-2-hydroxycyclobutyl] 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-hydroxycyclobutyl] 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 146488382) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxycyclobutyl] 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-hydroxycyclobutyl] 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 CID146488382
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name[(1R,2S)-2-hydroxycyclobutyl] 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)O[C@@H]4CC[C@@H]4O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O4/c1-10-13(8-27-21-20(10)25-4-5-31-21)12-6-11-7-17(26-9-14(11)19(24)18(12)23)28-22(30)32-16-3-2-15(16)29/h6-9,15-16,25,29H,2-5,24H2,1H3,(H,26,28,30)/t15-,16+/m0/s1
InChIKeyKRIADXIRUBBYBR-JKSUJKDBSA-N
XLogP3.20
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.20
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 [(1R,2S)-2-hydroxycyclobutyl] 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-hydroxycyclobutyl] 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 146488382) is [(1R,2S)-2-hydroxycyclobutyl] 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-hydroxycyclobutyl] 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-hydroxycyclobutyl] 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)O[C@@H]4CC[C@@H]4O)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(1R,2S)-2-hydroxycyclobutyl] 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 KRIADXIRUBBYBR-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-10-13(8-27-21-20(10)25-4-5-31-21)12-6-11-7-17(26-9-14(11)19(24)18(12)23)28-22(30)32-16-3-2-15(16)29/h6-9,15-16,25,29H,2-5,24H2,1H3,(H,26,28,30)/t15-,16+/m0/s1.
What are the key properties of [(1R,2S)-2-hydroxycyclobutyl] 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-hydroxycyclobutyl] 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 439.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxycyclobutyl] 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 146488382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).