8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile

C22H17F2N5O — CID 149375291

IUPAC8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2c(Cc3ccc(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2c1
InChIInChI=1S/C22H17F2N5O/c23-11-22(16-8-19(16)30-21(26)29-22)15-6-12(1-2-17(15)24)7-18-20-14(3-4-27-18)5-13(9-25)10-28-20/h1-6,10,16,19H,7-8,11H2,(H2,26,29)/t16-,19+,22+/m0/s1
InChIKeyYKPNBGIPSNPCJI-DKZVUGQWSA-N
MW405.41 g/mol
LogP3.13
Rot. Bonds4

About 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile

8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile (PubChem CID 149375291) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
PubChem CID149375291
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2c(Cc3ccc(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2c1
InChIInChI=1S/C22H17F2N5O/c23-11-22(16-8-19(16)30-21(26)29-22)15-6-12(1-2-17(15)24)7-18-20-14(3-4-27-18)5-13(9-25)10-28-20/h1-6,10,16,19H,7-8,11H2,(H2,26,29)/t16-,19+,22+/m0/s1
InChIKeyYKPNBGIPSNPCJI-DKZVUGQWSA-N
XLogP3.13
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile with MolForge

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Related Compounds

6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile
CID 146925311
(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 158121454
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 90441914
(1S,5S,6R)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 159186085
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401319
(1S,5S,6S)-5-(fluoromethyl)-5-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 153155039
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 159778258
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90413078
8-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 123712238

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile (CID 149375291) is 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile is N#Cc1cnc2c(Cc3ccc(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2c1.
What is the InChIKey of 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is YKPNBGIPSNPCJI-DKZVUGQWSA-N. The full InChI is InChI=1S/C22H17F2N5O/c23-11-22(16-8-19(16)30-21(26)29-22)15-6-12(1-2-17(15)24)7-18-20-14(3-4-27-18)5-13(9-25)10-28-20/h1-6,10,16,19H,7-8,11H2,(H2,26,29)/t16-,19+,22+/m0/s1.
What are the key properties of 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile?
8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 149375291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).