12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C36H24FN3 — CID 140955795

IUPAC12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cc2c(c3c1Cc1ccccc1-3)c1ccccc1n2-c1ccccn1
InChIInChI=1S/C36H24FN3/c37-36(25-12-9-11-24(20-25)30-15-5-7-18-38-30)29-22-32-35(34-26-13-2-1-10-23(26)21-28(29)34)27-14-3-4-16-31(27)40(32)33-17-6-8-19-39-33/h1-20,22,36H,21H2
InChIKeyZLTOKNKAXDYHIB-UHFFFAOYSA-N
MW517.61 g/mol
LogP8.87
Rot. Bonds4

About 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 140955795) has the molecular formula C36H24FN3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID140955795
Molecular FormulaC36H24FN3
Molecular Weight517.61 g/mol
Exact Mass517.20
IUPAC Name12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cc2c(c3c1Cc1ccccc1-3)c1ccccc1n2-c1ccccn1
InChIInChI=1S/C36H24FN3/c37-36(25-12-9-11-24(20-25)30-15-5-7-18-38-30)29-22-32-35(34-26-13-2-1-10-23(26)21-28(29)34)27-14-3-4-16-31(27)40(32)33-17-6-8-19-39-33/h1-20,22,36H,21H2
InChIKeyZLTOKNKAXDYHIB-UHFFFAOYSA-N
XLogP8.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 10692505
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CID 72195747
5-(4,11-Dimethyl-1,2,4,11-tetrahydro-pyrido[4,3-a]carbazol-3-ylmethyl)-pyrimidine-2,4-diamine
CID 10981577
3-[(4-Phenylpiperazin-1-yl)methyl]-1-pyridin-2-ylindole
CID 76336182
N,N-dimethyl-4-[1-(1-methylindol-5-yl)ethenyl]quinolin-2-amine
CID 155514473
4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 90013546
4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 90013915
6-Benzyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 9981930
2-(4-Methylphenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10049451
2-(4-Fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10411661
2,5,8-Triazapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 25149045
9-(5-Methyl-2-pyridinyl)carbazole
CID 73347702

Frequently Asked Questions

What is the IUPAC name of 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 140955795) is 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cc2c(c3c1Cc1ccccc1-3)c1ccccc1n2-c1ccccn1.
What is the InChIKey of 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is ZLTOKNKAXDYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24FN3/c37-36(25-12-9-11-24(20-25)30-15-5-7-18-38-30)29-22-32-35(34-26-13-2-1-10-23(26)21-28(29)34)27-14-3-4-16-31(27)40(32)33-17-6-8-19-39-33/h1-20,22,36H,21H2.
What are the key properties of 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 517.61 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[fluoro-(3-pyridin-2-ylphenyl)methyl]-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140955795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).