(1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H28FN7O2 — CID 135342602

IUPAC(1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C27H28FN7O2/c1-4-16-21(15-9-33-35(3)12-15)22(16)26(36)34-20-8-14-7-17(23(28)24(29)19(14)11-31-20)18-10-32-27-25(13(18)2)30-5-6-37-27/h7-12,16,21-22,30H,4-6,29H2,1-3H3,(H,31,34,36)/t16-,21-,22-/m1/s1
InChIKeyVPGRQQZVAJSNGE-NPFVIJTESA-N
MW501.57 g/mol
LogP4.24
Rot. Bonds5

About (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135342602) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135342602
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name(1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C27H28FN7O2/c1-4-16-21(15-9-33-35(3)12-15)22(16)26(36)34-20-8-14-7-17(23(28)24(29)19(14)11-31-20)18-10-32-27-25(13(18)2)30-5-6-37-27/h7-12,16,21-22,30H,4-6,29H2,1-3H3,(H,31,34,36)/t16-,21-,22-/m1/s1
InChIKeyVPGRQQZVAJSNGE-NPFVIJTESA-N
XLogP4.24
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole
CID 142448066
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;1-methyl-4-(2-methylcyclopropyl)pyrazole
CID 142448220
7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 166791873
[1-(2-methoxyethyl)azetidin-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 146488719
[1-(2,2-difluoroethyl)azetidin-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 146463969
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea
CID 146488303
tert-butyl 7-[3-[[(1S,3S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 161389776
[(3S)-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 146465738
(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 146488833
[(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 159067638
1-hydroxypropan-2-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 146464825
(3-methylcyclobutyl) 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 146500653

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135342602) is (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is VPGRQQZVAJSNGE-NPFVIJTESA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-4-16-21(15-9-33-35(3)12-15)22(16)26(36)34-20-8-14-7-17(23(28)24(29)19(14)11-31-20)18-10-32-27-25(13(18)2)30-5-6-37-27/h7-12,16,21-22,30H,4-6,29H2,1-3H3,(H,31,34,36)/t16-,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-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-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).