N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide

C17H16FN5O2 — CID 98777809

IUPACN-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)16-15-10-25-13(9-23(15)22-21-16)8-20-17(24)14-5-2-6-19-14/h1-7,13,19H,8-10H2,(H,20,24)/t13-/m0/s1
InChIKeyGOSDOCAHNROMTJ-ZDUSSCGKSA-N
MW341.35 g/mol
LogP1.74
Rot. Bonds4

About N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide

N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 98777809) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID98777809
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC NameN-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)16-15-10-25-13(9-23(15)22-21-16)8-20-17(24)14-5-2-6-19-14/h1-7,13,19H,8-10H2,(H,20,24)/t13-/m0/s1
InChIKeyGOSDOCAHNROMTJ-ZDUSSCGKSA-N
XLogP1.74
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide (CID 98777809) is N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(NC[C@H]1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccc[nH]1.
What is the InChIKey of N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GOSDOCAHNROMTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)16-15-10-25-13(9-23(15)22-21-16)8-20-17(24)14-5-2-6-19-14/h1-7,13,19H,8-10H2,(H,20,24)/t13-/m0/s1.
What are the key properties of N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 341.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 98777809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).