(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one

C21H14ClNO2S — CID 102184212

IUPAC(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
SMILESO=C1[C@@H](Sc2ccccc2)[C@@H]2c3cc(Cl)ccc3Oc3ccccc3N12
InChIInChI=1S/C21H14ClNO2S/c22-13-10-11-17-15(12-13)19-20(26-14-6-2-1-3-7-14)21(24)23(19)16-8-4-5-9-18(16)25-17/h1-12,19-20H/t19-,20-/m0/s1
InChIKeyPXFVBLMJRLCTSN-PMACEKPBSA-N
MW379.87 g/mol
LogP5.69
Rot. Bonds2

About (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one

(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one (PubChem CID 102184212) has the molecular formula C21H14ClNO2S and a molecular weight of 379.87 g/mol. Its IUPAC name is (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one.

Molecular Properties

Compound Name(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
PubChem CID102184212
Molecular FormulaC21H14ClNO2S
Molecular Weight379.87 g/mol
Exact Mass379.04
IUPAC Name(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
SMILESO=C1[C@@H](Sc2ccccc2)[C@@H]2c3cc(Cl)ccc3Oc3ccccc3N12
InChIInChI=1S/C21H14ClNO2S/c22-13-10-11-17-15(12-13)19-20(26-14-6-2-1-3-7-14)21(24)23(19)16-8-4-5-9-18(16)25-17/h1-12,19-20H/t19-,20-/m0/s1
InChIKeyPXFVBLMJRLCTSN-PMACEKPBSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one with MolForge

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Related Compounds

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CID 53360760
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The IUPAC name of (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one (CID 102184212) is (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one.
What is the SMILES notation for (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The canonical SMILES for (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one is O=C1[C@@H](Sc2ccccc2)[C@@H]2c3cc(Cl)ccc3Oc3ccccc3N12.
What is the InChIKey of (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The InChIKey is PXFVBLMJRLCTSN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H14ClNO2S/c22-13-10-11-17-15(12-13)19-20(26-14-6-2-1-3-7-14)21(24)23(19)16-8-4-5-9-18(16)25-17/h1-12,19-20H/t19-,20-/m0/s1.
What are the key properties of (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one has a molecular weight of 379.87 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one is sourced from PubChem (CID 102184212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).