(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

C18H19FO2 — CID 71462947

IUPAC(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(F)c3)CC[C@H]12
InChIInChI=1S/C18H19FO2/c1-11-3-7-16(20)18-13(5-6-14(11)18)9-12-4-8-17(21-2)15(19)10-12/h3-4,7-8,10,13-14,18H,1,5-6,9H2,2H3/t13-,14+,18+/m0/s1
InChIKeyNTCVXIKUWHXRRO-PMUMKWKESA-N
MW286.35 g/mol
LogP3.71
Rot. Bonds3

About (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 71462947) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID71462947
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(F)c3)CC[C@H]12
InChIInChI=1S/C18H19FO2/c1-11-3-7-16(20)18-13(5-6-14(11)18)9-12-4-8-17(21-2)15(19)10-12/h3-4,7-8,10,13-14,18H,1,5-6,9H2,2H3/t13-,14+,18+/m0/s1
InChIKeyNTCVXIKUWHXRRO-PMUMKWKESA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009861
2-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 62740577
N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027411
4-[(2-bromo-5-propylcyclohexyl)methyl]-2-fluoro-1-methoxybenzene
CID 63473181
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
CID 175942591
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71836749
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906738
1-[2-(3-fluoro-4-methoxyphenyl)cyclobutyl]-N-methylmethanamine
CID 81018324
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81191620
2,5-bis[(3,4-dimethoxyphenyl)methyl]cyclopentan-1-amine;hydrochloride
CID 90679135
(5S)-5-cyclohexyl-3-[(3-fluoro-4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 2633906

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 71462947) is (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(F)c3)CC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is NTCVXIKUWHXRRO-PMUMKWKESA-N. The full InChI is InChI=1S/C18H19FO2/c1-11-3-7-16(20)18-13(5-6-14(11)18)9-12-4-8-17(21-2)15(19)10-12/h3-4,7-8,10,13-14,18H,1,5-6,9H2,2H3/t13-,14+,18+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 286.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71462947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).