4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

C30H21N7O2S — CID 3885677

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)c1c(ncn3nc(CSc4nc5ccccc5o4)nc13)O2
InChIInChI=1S/C30H21N7O2S/c1-18-24-25(19-10-4-2-5-11-19)26-27-33-23(16-40-30-32-21-14-8-9-15-22(21)38-30)35-36(27)17-31-28(26)39-29(24)37(34-18)20-12-6-3-7-13-20/h2-15,17,25H,16H2,1H3
InChIKeyHQMIXUXZRQGGQB-UHFFFAOYSA-N
MW543.61 g/mol
LogP6.34
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (PubChem CID 3885677) has the molecular formula C30H21N7O2S and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
PubChem CID3885677
Molecular FormulaC30H21N7O2S
Molecular Weight543.61 g/mol
Exact Mass543.15
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)c1c(ncn3nc(CSc4nc5ccccc5o4)nc13)O2
InChIInChI=1S/C30H21N7O2S/c1-18-24-25(19-10-4-2-5-11-19)26-27-33-23(16-40-30-32-21-14-8-9-15-22(21)38-30)35-36(27)17-31-28(26)39-29(24)37(34-18)20-12-6-3-7-13-20/h2-15,17,25H,16H2,1H3
InChIKeyHQMIXUXZRQGGQB-UHFFFAOYSA-N
XLogP6.34
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (CID 3885677) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)c1c(ncn3nc(CSc4nc5ccccc5o4)nc13)O2.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The InChIKey is HQMIXUXZRQGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N7O2S/c1-18-24-25(19-10-4-2-5-11-19)26-27-33-23(16-40-30-32-21-14-8-9-15-22(21)38-30)35-36(27)17-31-28(26)39-29(24)37(34-18)20-12-6-3-7-13-20/h2-15,17,25H,16H2,1H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene has a molecular weight of 543.61 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is sourced from PubChem (CID 3885677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).