7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H15ClFN5S — CID 135299929

IUPAC7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2ccc(F)cn2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C23H15ClFN5S/c1-13-19(10-9-18-8-7-17(25)11-26-18)31-23-21(13)22(15-3-5-16(24)6-4-15)27-12-20-29-28-14(2)30(20)23/h3-8,11H,12H2,1-2H3
InChIKeyKDGKXQNRHCBOCF-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.88
Rot. Bonds1

About 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135299929) has the molecular formula C23H15ClFN5S and a molecular weight of 447.93 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135299929
Molecular FormulaC23H15ClFN5S
Molecular Weight447.93 g/mol
Exact Mass447.07
IUPAC Name7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2ccc(F)cn2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C23H15ClFN5S/c1-13-19(10-9-18-8-7-17(25)11-26-18)31-23-21(13)22(15-3-5-16(24)6-4-15)27-12-20-29-28-14(2)30(20)23/h3-8,11H,12H2,1-2H3
InChIKeyKDGKXQNRHCBOCF-UHFFFAOYSA-N
XLogP4.88
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 159878622
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine
CID 134359416
7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
3-[7-[4-[6-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 139439894
acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
4-[7-[4-[[6-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]oxy]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 163563490
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
CID 142573252
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline
CID 67444048
7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide
CID 156823857
(9S)-4-but-1-ynyl-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 152791875

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135299929) is 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2ccc(F)cn2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is KDGKXQNRHCBOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5S/c1-13-19(10-9-18-8-7-17(25)11-26-18)31-23-21(13)22(15-3-5-16(24)6-4-15)27-12-20-29-28-14(2)30(20)23/h3-8,11H,12H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 447.93 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 135299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).