7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane

C21H24ClFN4O3S — CID 176974515

IUPAC7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
SMILESCC.COc1cc(CN2CCOc3nc(Cl)c(F)c4nc(SC)nc2c34)cc(OC)c1
InChIInChI=1S/C19H18ClFN4O3S.C2H6/c1-26-11-6-10(7-12(8-11)27-2)9-25-4-5-28-18-13-15(14(21)16(20)23-18)22-19(29-3)24-17(13)25;1-2/h6-8H,4-5,9H2,1-3H3;1-2H3
InChIKeyBOSYITBEDIOHKN-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.98
Rot. Bonds5

About 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane

7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane (PubChem CID 176974515) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane.

Molecular Properties

Compound Name7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
PubChem CID176974515
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC Name7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
SMILESCC.COc1cc(CN2CCOc3nc(Cl)c(F)c4nc(SC)nc2c34)cc(OC)c1
InChIInChI=1S/C19H18ClFN4O3S.C2H6/c1-26-11-6-10(7-12(8-11)27-2)9-25-4-5-28-18-13-15(14(21)16(20)23-18)22-19(29-3)24-17(13)25;1-2/h6-8H,4-5,9H2,1-3H3;1-2H3
InChIKeyBOSYITBEDIOHKN-UHFFFAOYSA-N
XLogP4.98
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane with MolForge

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Related Compounds

3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
CID 171756656
13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612552
tert-butyl N-[3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
CID 171756897
7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176724652
3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 175625313
3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine
CID 171756832
7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 175975998
4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168876777
tert-butyl (4R,7S)-13-chloro-9-ethyl-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176778360
13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
CID 176727535
5-bromo-4-chloro-7-methoxy-2-methylsulfanylquinazoline
CID 114693397
4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 174147734

Frequently Asked Questions

What is the IUPAC name of 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
The IUPAC name of 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane (CID 176974515) is 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane.
What is the SMILES notation for 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
The canonical SMILES for 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane is CC.COc1cc(CN2CCOc3nc(Cl)c(F)c4nc(SC)nc2c34)cc(OC)c1.
What is the InChIKey of 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
The InChIKey is BOSYITBEDIOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S.C2H6/c1-26-11-6-10(7-12(8-11)27-2)9-25-4-5-28-18-13-15(14(21)16(20)23-18)22-19(29-3)24-17(13)25;1-2/h6-8H,4-5,9H2,1-3H3;1-2H3.
What are the key properties of 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane?
7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane has a molecular weight of 466.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane is sourced from PubChem (CID 176974515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).