oxolan-3-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

C22H22FN5O4 — CID 146463277

IUPACoxolan-3-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)OC4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O4/c1-11-15(8-27-21-20(11)25-3-5-31-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)28-22(29)32-13-2-4-30-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H,26,28,29)
InChIKeyBVDMNMFXOJZQQT-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.47
Rot. Bonds3

About oxolan-3-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

oxolan-3-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 146463277) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is oxolan-3-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 Nameoxolan-3-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 CID146463277
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Nameoxolan-3-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)OC4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O4/c1-11-15(8-27-21-20(11)25-3-5-31-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)28-22(29)32-13-2-4-30-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H,26,28,29)
InChIKeyBVDMNMFXOJZQQT-UHFFFAOYSA-N
XLogP3.47
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxolan-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-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 oxolan-3-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 146463277) is oxolan-3-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 oxolan-3-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 oxolan-3-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)OC4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of oxolan-3-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 BVDMNMFXOJZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-11-15(8-27-21-20(11)25-3-5-31-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)28-22(29)32-13-2-4-30-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H,26,28,29).
What are the key properties of oxolan-3-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?
oxolan-3-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 439.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-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 146463277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).