7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H20FN5O3 — CID 91046680

IUPAC7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC1C=CC(c2cc3c(cc2F)N2C(=O)OC(CO)C2C3)=CC=C1c1nnn(C)n1
InChIInChI=1S/C21H20FN5O3/c1-11-3-4-12(5-6-14(11)20-23-25-26(2)24-20)15-7-13-8-18-19(10-28)30-21(29)27(18)17(13)9-16(15)22/h3-7,9,11,18-19,28H,8,10H2,1-2H3
InChIKeyLFQFRVDFOQBVNA-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.26
Rot. Bonds3

About 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 91046680) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID91046680
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC1C=CC(c2cc3c(cc2F)N2C(=O)OC(CO)C2C3)=CC=C1c1nnn(C)n1
InChIInChI=1S/C21H20FN5O3/c1-11-3-4-12(5-6-14(11)20-23-25-26(2)24-20)15-7-13-8-18-19(10-28)30-21(29)27(18)17(13)9-16(15)22/h3-7,9,11,18-19,28H,8,10H2,1-2H3
InChIKeyLFQFRVDFOQBVNA-UHFFFAOYSA-N
XLogP2.26
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 91046680) is 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is CC1C=CC(c2cc3c(cc2F)N2C(=O)OC(CO)C2C3)=CC=C1c1nnn(C)n1.
What is the InChIKey of 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is LFQFRVDFOQBVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-11-3-4-12(5-6-14(11)20-23-25-26(2)24-20)15-7-13-8-18-19(10-28)30-21(29)27(18)17(13)9-16(15)22/h3-7,9,11,18-19,28H,8,10H2,1-2H3.
What are the key properties of 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 409.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(hydroxymethyl)-6-[5-methyl-4-(2-methyltetrazol-5-yl)cyclohepta-1,3,6-trien-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 91046680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).