4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile

C19H21FN6O2 — CID 163478335

IUPAC4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile
SMILESN#CN1CCC(c2cc3c(cc2F)N2C(=O)O[C@@H](CN4CCN=N4)[C@@H]2C3)CC1
InChIInChI=1S/C19H21FN6O2/c20-15-9-16-13(7-14(15)12-1-4-24(11-21)5-2-12)8-17-18(28-19(27)26(16)17)10-25-6-3-22-23-25/h7,9,12,17-18H,1-6,8,10H2/t17-,18-/m0/s1
InChIKeyCCJUBLZSRAFOHA-ROUUACIJSA-N
MW384.42 g/mol
LogP2.42
Rot. Bonds3

About 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile

4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile (PubChem CID 163478335) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile
PubChem CID163478335
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile
SMILESN#CN1CCC(c2cc3c(cc2F)N2C(=O)O[C@@H](CN4CCN=N4)[C@@H]2C3)CC1
InChIInChI=1S/C19H21FN6O2/c20-15-9-16-13(7-14(15)12-1-4-24(11-21)5-2-12)8-17-18(28-19(27)26(16)17)10-25-6-3-22-23-25/h7,9,12,17-18H,1-6,8,10H2/t17-,18-/m0/s1
InChIKeyCCJUBLZSRAFOHA-ROUUACIJSA-N
XLogP2.42
TPSA84.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile?
The IUPAC name of 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile (CID 163478335) is 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile is N#CN1CCC(c2cc3c(cc2F)N2C(=O)O[C@@H](CN4CCN=N4)[C@@H]2C3)CC1.
What is the InChIKey of 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile?
The InChIKey is CCJUBLZSRAFOHA-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21FN6O2/c20-15-9-16-13(7-14(15)12-1-4-24(11-21)5-2-12)8-17-18(28-19(27)26(16)17)10-25-6-3-22-23-25/h7,9,12,17-18H,1-6,8,10H2/t17-,18-/m0/s1.
What are the key properties of 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile?
4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile has a molecular weight of 384.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3aS)-3-(4,5-dihydrotriazol-1-ylmethyl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 163478335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).