(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile

C19H22FNO2 — CID 51355450

IUPAC(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CCCC3(F)CC[C@@H]12
InChIInChI=1S/C19H22FNO2/c1-17(2)14-6-8-19(20)7-4-5-13(22)9-15(19)18(14,3)10-12(11-21)16(17)23/h9-10,14H,4-8H2,1-3H3/t14-,18-,19?/m0/s1
InChIKeyXKDPUFFTHFBKPH-ZWSMLAFMSA-N
MW315.39 g/mol
LogP3.85
Rot. Bonds

About (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile

(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile (PubChem CID 51355450) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile
PubChem CID51355450
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CCCC3(F)CC[C@@H]12
InChIInChI=1S/C19H22FNO2/c1-17(2)14-6-8-19(20)7-4-5-13(22)9-15(19)18(14,3)10-12(11-21)16(17)23/h9-10,14H,4-8H2,1-3H3/t14-,18-,19?/m0/s1
InChIKeyXKDPUFFTHFBKPH-ZWSMLAFMSA-N
XLogP3.85
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile?
The IUPAC name of (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile (CID 51355450) is (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile.
What is the SMILES notation for (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile?
The canonical SMILES for (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CCCC3(F)CC[C@@H]12.
What is the InChIKey of (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile?
The InChIKey is XKDPUFFTHFBKPH-ZWSMLAFMSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-17(2)14-6-8-19(20)7-4-5-13(22)9-15(19)18(14,3)10-12(11-21)16(17)23/h9-10,14H,4-8H2,1-3H3/t14-,18-,19?/m0/s1.
What are the key properties of (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile?
(4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile has a molecular weight of 315.39 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bS)-6a-fluoro-4,4,11b-trimethyl-3,10-dioxo-4a,5,6,7,8,9-hexahydrocyclohepta[a]naphthalene-2-carbonitrile is sourced from PubChem (CID 51355450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).