(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile

C19H13NO — CID 139197794

IUPAC(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
SMILESN#C[C@@]12c3ccccc3-c3ccccc3[C@@H]1[C@H]1OC=C[C@H]12
InChIInChI=1S/C19H13NO/c20-11-19-15-8-4-3-6-13(15)12-5-1-2-7-14(12)17(19)18-16(19)9-10-21-18/h1-10,16-18H/t16-,17-,18+,19+/m1/s1
InChIKeyZFCJCAYMMSDOCW-YRXWBPOGSA-N
MW271.32 g/mol
LogP3.75
Rot. Bonds

About (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile

(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile (PubChem CID 139197794) has the molecular formula C19H13NO and a molecular weight of 271.32 g/mol. Its IUPAC name is (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile.

Molecular Properties

Compound Name(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
PubChem CID139197794
Molecular FormulaC19H13NO
Molecular Weight271.32 g/mol
Exact Mass271.10
IUPAC Name(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
SMILESN#C[C@@]12c3ccccc3-c3ccccc3[C@@H]1[C@H]1OC=C[C@H]12
InChIInChI=1S/C19H13NO/c20-11-19-15-8-4-3-6-13(15)12-5-1-2-7-14(12)17(19)18-16(19)9-10-21-18/h1-10,16-18H/t16-,17-,18+,19+/m1/s1
InChIKeyZFCJCAYMMSDOCW-YRXWBPOGSA-N
XLogP3.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile with MolForge

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Related Compounds

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CID 10543356
(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
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(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
CID 102042103
9,10-dihydrophenanthrene-9,10-dicarbonitrile
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(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile
CID 901648
spiro[cyclopropane-2,9'-fluorene]-1-carbonitrile
CID 19756098
(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
CID 98539226

Frequently Asked Questions

What is the IUPAC name of (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile?
The IUPAC name of (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile (CID 139197794) is (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile.
What is the SMILES notation for (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile?
The canonical SMILES for (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile is N#C[C@@]12c3ccccc3-c3ccccc3[C@@H]1[C@H]1OC=C[C@H]12.
What is the InChIKey of (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile?
The InChIKey is ZFCJCAYMMSDOCW-YRXWBPOGSA-N. The full InChI is InChI=1S/C19H13NO/c20-11-19-15-8-4-3-6-13(15)12-5-1-2-7-14(12)17(19)18-16(19)9-10-21-18/h1-10,16-18H/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile?
(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile is sourced from PubChem (CID 139197794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).