N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide

C23H23FN4O3 — CID 163966927

IUPACN-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H]4CC43)c2)c(C)c1
InChIInChI=1S/C23H23FN4O3/c1-4-5-8-30-15-9-13(2)20(26-12-15)21(29)27-14-6-7-18(24)16(10-14)23(3)17-11-19(17)31-22(25)28-23/h6-7,9-10,12,17,19H,8,11H2,1-3H3,(H2,25,28)(H,27,29)/t17?,19-,23-/m1/s1
InChIKeySMPDRZSUSJZGCD-PGGHUXMYSA-N
MW422.46 g/mol
LogP3.13
Rot. Bonds5

About N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide

N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide (PubChem CID 163966927) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
PubChem CID163966927
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H]4CC43)c2)c(C)c1
InChIInChI=1S/C23H23FN4O3/c1-4-5-8-30-15-9-13(2)20(26-12-15)21(29)27-14-6-7-18(24)16(10-14)23(3)17-11-19(17)31-22(25)28-23/h6-7,9-10,12,17,19H,8,11H2,1-3H3,(H2,25,28)(H,27,29)/t17?,19-,23-/m1/s1
InChIKeySMPDRZSUSJZGCD-PGGHUXMYSA-N
XLogP3.13
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1S,5R,6S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
CID 90412645
N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
CID 90412647
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166685669
N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 123794138
(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401251
N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 89451719
N-[3-(2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl)-4-fluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide
CID 72663611
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123
N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 122581894
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloro-3-propan-2-ylpyridine-2-carboxamide
CID 90414815
(1S,5S,6S)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90391030
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755466

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide (CID 163966927) is N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H]4CC43)c2)c(C)c1.
What is the InChIKey of N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide?
The InChIKey is SMPDRZSUSJZGCD-PGGHUXMYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-4-5-8-30-15-9-13(2)20(26-12-15)21(29)27-14-6-7-18(24)16(10-14)23(3)17-11-19(17)31-22(25)28-23/h6-7,9-10,12,17,19H,8,11H2,1-3H3,(H2,25,28)(H,27,29)/t17?,19-,23-/m1/s1.
What are the key properties of N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide?
N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 163966927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).