(3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C20H18FN5O2 — CID 59243318

IUPAC(3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CF)nn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C20H18FN5O2/c1-2-18-17-8-14-7-12(3-5-16(14)26(17)20(27)28-18)13-4-6-19(22-10-13)25-11-15(9-21)23-24-25/h3-7,10-11,17-18H,2,8-9H2,1H3/t17-,18-/m0/s1
InChIKeyMVPKBGFWANQIIP-ROUUACIJSA-N
MW379.40 g/mol
LogP3.46
Rot. Bonds4

About (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 59243318) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID59243318
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name(3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CF)nn5)nc4)cc3C[C@@H]12
InChIInChI=1S/C20H18FN5O2/c1-2-18-17-8-14-7-12(3-5-16(14)26(17)20(27)28-18)13-4-6-19(22-10-13)25-11-15(9-21)23-24-25/h3-7,10-11,17-18H,2,8-9H2,1H3/t17-,18-/m0/s1
InChIKeyMVPKBGFWANQIIP-ROUUACIJSA-N
XLogP3.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 59243318) is (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is CC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cc(CF)nn5)nc4)cc3C[C@@H]12.
What is the InChIKey of (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is MVPKBGFWANQIIP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-2-18-17-8-14-7-12(3-5-16(14)26(17)20(27)28-18)13-4-6-19(22-10-13)25-11-15(9-21)23-24-25/h3-7,10-11,17-18H,2,8-9H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 379.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-ethyl-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 59243318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).