(4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C18H21ClFN5S — CID 170374474

IUPAC(4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C18H21ClFN5S/c1-3-26-18-23-14-12-11(22-16(19)13(14)20)6-8(2)15-10-5-4-9(21-10)7-25(15)17(12)24-18/h8-10,15,21H,3-7H2,1-2H3/t8-,9+,10-,15-/m0/s1
InChIKeyWNLTXHYNDYFGIT-OFYUCFFLSA-N
MW393.92 g/mol
LogP3.43
Rot. Bonds2

About (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 170374474) has the molecular formula C18H21ClFN5S and a molecular weight of 393.92 g/mol. Its IUPAC name is (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 CID170374474
Molecular FormulaC18H21ClFN5S
Molecular Weight393.92 g/mol
Exact Mass393.12
IUPAC Name(4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C18H21ClFN5S/c1-3-26-18-23-14-12-11(22-16(19)13(14)20)6-8(2)15-10-5-4-9(21-10)7-25(15)17(12)24-18/h8-10,15,21H,3-7H2,1-2H3/t8-,9+,10-,15-/m0/s1
InChIKeyWNLTXHYNDYFGIT-OFYUCFFLSA-N
XLogP3.43
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.43
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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 170374474) is (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3.
What is the InChIKey of (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 WNLTXHYNDYFGIT-OFYUCFFLSA-N. The full InChI is InChI=1S/C18H21ClFN5S/c1-3-26-18-23-14-12-11(22-16(19)13(14)20)6-8(2)15-10-5-4-9(21-10)7-25(15)17(12)24-18/h8-10,15,21H,3-7H2,1-2H3/t8-,9+,10-,15-/m0/s1.
What are the key properties of (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 393.92 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 170374474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).