4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

About 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 89241340) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name	4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID	89241340
Molecular Formula	C19H18FN5O3
Molecular Weight	383.38 g/mol
Exact Mass	383.14
IUPAC Name	4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILES	O=CN1CC=C(c2cc3c(cc2F)N2C(=O)OC(Cn4ccnn4)[C@@H]2C3)CC1
InChI	InChI=1S/C19H18FN5O3/c20-15-9-16-13(7-14(15)12-1-4-23(11-26)5-2-12)8-17-18(28-19(27)25(16)17)10-24-6-3-21-22-24/h1,3,6-7,9,11,17-18H,2,4-5,8,10H2/t17-,18?/m0/s1
InChIKey	DEOHPQFMSHIBGK-ZENAZSQFSA-N
XLogP	1.61
TPSA	80.56 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.38
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The IUPAC name of 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 89241340) is 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

What is the SMILES notation for 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The canonical SMILES for 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is O=CN1CC=C(c2cc3c(cc2F)N2C(=O)OC(Cn4ccnn4)[C@@H]2C3)CC1.

What is the InChIKey of 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The InChIKey is DEOHPQFMSHIBGK-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-15-9-16-13(7-14(15)12-1-4-23(11-26)5-2-12)8-17-18(28-19(27)25(16)17)10-24-6-3-21-22-24/h1,3,6-7,9,11,17-18H,2,4-5,8,10H2/t17-,18?/m0/s1.

What are the key properties of 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 383.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 89241340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).