(4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol

C18H20ClFN4OS — CID 174148708

IUPAC(4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](O)C[C@@H]1[C@@H]3CC[C@@H](C3)CN21
InChIInChI=1S/C18H20ClFN4OS/c1-2-26-18-22-15-12-14(21-16(19)13(15)20)11(25)6-10-9-4-3-8(5-9)7-24(10)17(12)23-18/h8-11,25H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyQYDJTLJQLJOCPV-ZDCRXTMVSA-N
MW394.90 g/mol
LogP3.97
Rot. Bonds2

About (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol

(4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol (PubChem CID 174148708) has the molecular formula C18H20ClFN4OS and a molecular weight of 394.90 g/mol. Its IUPAC name is (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol.

Molecular Properties

Compound Name(4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
PubChem CID174148708
Molecular FormulaC18H20ClFN4OS
Molecular Weight394.90 g/mol
Exact Mass394.10
IUPAC Name(4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](O)C[C@@H]1[C@@H]3CC[C@@H](C3)CN21
InChIInChI=1S/C18H20ClFN4OS/c1-2-26-18-22-15-12-14(21-16(19)13(15)20)11(25)6-10-9-4-3-8(5-9)7-24(10)17(12)23-18/h8-11,25H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyQYDJTLJQLJOCPV-ZDCRXTMVSA-N
XLogP3.97
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
The IUPAC name of (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol (CID 174148708) is (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol.
What is the SMILES notation for (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
The canonical SMILES for (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol is CCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](O)C[C@@H]1[C@@H]3CC[C@@H](C3)CN21.
What is the InChIKey of (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
The InChIKey is QYDJTLJQLJOCPV-ZDCRXTMVSA-N. The full InChI is InChI=1S/C18H20ClFN4OS/c1-2-26-18-22-15-12-14(21-16(19)13(15)20)11(25)6-10-9-4-3-8(5-9)7-24(10)17(12)23-18/h8-11,25H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
(4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol has a molecular weight of 394.90 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol is sourced from PubChem (CID 174148708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).