trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

C22H22FN5O3 — CID 135342975

IUPACtrans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)[C@@H]4C[C@@H]4CO)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O3/c1-10-15(7-27-22-20(10)25-2-3-31-22)14-4-11-6-17(26-8-16(11)19(24)18(14)23)28-21(30)13-5-12(13)9-29/h4,6-8,12-13,25,29H,2-3,5,9,24H2,1H3,(H,26,28,30)/t12-,13-/m1/s1
InChIKeyDXFJEDIWADPXJB-CHWSQXEVSA-N
MW423.45 g/mol
LogP2.70
Rot. Bonds4

About trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 135342975) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID135342975
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Nametrans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)[C@@H]4C[C@@H]4CO)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O3/c1-10-15(7-27-22-20(10)25-2-3-31-22)14-4-11-6-17(26-8-16(11)19(24)18(14)23)28-21(30)13-5-12(13)9-29/h4,6-8,12-13,25,29H,2-3,5,9,24H2,1H3,(H,26,28,30)/t12-,13-/m1/s1
InChIKeyDXFJEDIWADPXJB-CHWSQXEVSA-N
XLogP2.70
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (CID 135342975) is trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is Cc1c(-c2cc3cc(NC(=O)[C@@H]4C[C@@H]4CO)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is DXFJEDIWADPXJB-CHWSQXEVSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-10-15(7-27-22-20(10)25-2-3-31-22)14-4-11-6-17(26-8-16(11)19(24)18(14)23)28-21(30)13-5-12(13)9-29/h4,6-8,12-13,25,29H,2-3,5,9,24H2,1H3,(H,26,28,30)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).