N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

C25H22FN5O4 — CID 126755150

IUPACN-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(NC(=O)c4ccccc4)OC4C[C@H]43)c2)cn1
InChIInChI=1S/C25H22FN5O4/c1-25(17-11-20(17)35-24(31-25)30-22(32)14-6-4-3-5-7-14)16-10-15(8-9-18(16)26)29-23(33)19-12-28-21(34-2)13-27-19/h3-10,12-13,17,20H,11H2,1-2H3,(H,29,33)(H,30,31,32)/t17-,20?,25?/m1/s1
InChIKeyWOKAMWLUXZKIIA-MBUSERKCSA-N
MW475.48 g/mol
LogP3.30
Rot. Bonds5

About N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 126755150) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID126755150
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC NameN-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(NC(=O)c4ccccc4)OC4C[C@H]43)c2)cn1
InChIInChI=1S/C25H22FN5O4/c1-25(17-11-20(17)35-24(31-25)30-22(32)14-6-4-3-5-7-14)16-10-15(8-9-18(16)26)29-23(33)19-12-28-21(34-2)13-27-19/h3-10,12-13,17,20H,11H2,1-2H3,(H,29,33)(H,30,31,32)/t17-,20?,25?/m1/s1
InChIKeyWOKAMWLUXZKIIA-MBUSERKCSA-N
XLogP3.30
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
N-[3-[(2S,3R)-5-amino-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122387737
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122512657
N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 122580942
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoro-2-methoxyethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118440845
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide
CID 90413125
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 126755150) is N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(NC(=O)c4ccccc4)OC4C[C@H]43)c2)cn1.
What is the InChIKey of N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is WOKAMWLUXZKIIA-MBUSERKCSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-25(17-11-20(17)35-24(31-25)30-22(32)14-6-4-3-5-7-14)16-10-15(8-9-18(16)26)29-23(33)19-12-28-21(34-2)13-27-19/h3-10,12-13,17,20H,11H2,1-2H3,(H,29,33)(H,30,31,32)/t17-,20?,25?/m1/s1.
What are the key properties of N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 126755150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).