(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C17H19ClFN5S — CID 169255590

IUPAC(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)CC[C@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C17H19ClFN5S/c1-2-25-17-22-14-12-10(21-15(18)13(14)19)5-6-11-9-4-3-8(20-9)7-24(11)16(12)23-17/h8-9,11,20H,2-7H2,1H3/t8-,9+,11+/m1/s1
InChIKeyDBLYPCOAXZMKES-YWVKMMECSA-N
MW379.89 g/mol
LogP3.18
Rot. Bonds2

About (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 169255590) has the molecular formula C17H19ClFN5S and a molecular weight of 379.89 g/mol. Its IUPAC name is (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

Compound Name(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
PubChem CID169255590
Molecular FormulaC17H19ClFN5S
Molecular Weight379.89 g/mol
Exact Mass379.10
IUPAC Name(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)CC[C@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C17H19ClFN5S/c1-2-25-17-22-14-12-10(21-15(18)13(14)19)5-6-11-9-4-3-8(20-9)7-24(11)16(12)23-17/h8-9,11,20H,2-7H2,1H3/t8-,9+,11+/m1/s1
InChIKeyDBLYPCOAXZMKES-YWVKMMECSA-N
XLogP3.18
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene with MolForge

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Related Compounds

7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168999632
7-Chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 169000185
5-Bromo-4-(2-but-1-en-2-yl-2-ethylpiperazin-1-yl)-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169254947
12-Chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169254963
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 169255139
5-[2-(Azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255186
Butylamino 12-chloro-7-ethyl-16-ethylsulfanyl-13-fluoro-9-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 169255214
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555
(4R,7R)-12-chloro-4-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255828
12-Chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255906
5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169255976

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The IUPAC name of (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 169255590) is (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.
What is the SMILES notation for (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The canonical SMILES for (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is CCSc1nc2c3c(nc(Cl)c(F)c3n1)CC[C@H]1[C@@H]3CC[C@H](CN21)N3.
What is the InChIKey of (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The InChIKey is DBLYPCOAXZMKES-YWVKMMECSA-N. The full InChI is InChI=1S/C17H19ClFN5S/c1-2-25-17-22-14-12-10(21-15(18)13(14)19)5-6-11-9-4-3-8(20-9)7-24(11)16(12)23-17/h8-9,11,20H,2-7H2,1H3/t8-,9+,11+/m1/s1.
What are the key properties of (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 379.89 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169255590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).