(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C20H15BrN2OS — CID 1495124

IUPAC(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=C1CSC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Br)cc3)N12
InChIInChI=1S/C20H15BrN2OS/c21-14-8-5-13(6-9-14)19-16-10-7-12-3-1-2-4-15(12)18(16)22-20-23(19)17(24)11-25-20/h1-6,8-9,19H,7,10-11H2/t19-/m0/s1
InChIKeyHDAFPNSPZGSCSS-IBGZPJMESA-N
MW411.32 g/mol
LogP4.79
Rot. Bonds1

About (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 1495124) has the molecular formula C20H15BrN2OS and a molecular weight of 411.32 g/mol. Its IUPAC name is (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID1495124
Molecular FormulaC20H15BrN2OS
Molecular Weight411.32 g/mol
Exact Mass410.01
IUPAC Name(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=C1CSC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Br)cc3)N12
InChIInChI=1S/C20H15BrN2OS/c21-14-8-5-13(6-9-14)19-16-10-7-12-3-1-2-4-15(12)18(16)22-20-23(19)17(24)11-25-20/h1-6,8-9,19H,7,10-11H2/t19-/m0/s1
InChIKeyHDAFPNSPZGSCSS-IBGZPJMESA-N
XLogP4.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 1495124) is (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=C1CSC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Br)cc3)N12.
What is the InChIKey of (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is HDAFPNSPZGSCSS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15BrN2OS/c21-14-8-5-13(6-9-14)19-16-10-7-12-3-1-2-4-15(12)18(16)22-20-23(19)17(24)11-25-20/h1-6,8-9,19H,7,10-11H2/t19-/m0/s1.
What are the key properties of (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 411.32 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 1495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).