20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

C58H30N4O3S — CID 130369647

IUPAC20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESc1ccc2cc3c(cc2c1)c1cc2oc4c(-c5ccc6c7c8ccccc8c8c9ccccc9oc8c7n(-c7nc8ccccc8s7)c6c5)cccc4c2cc1n3-c1nc2ccccc2o1
InChIInChI=1S/C58H30N4O3S/c1-2-13-32-27-46-40(26-31(32)12-1)41-30-50-42(29-47(41)61(46)57-59-43-19-6-9-22-49(43)65-57)37-18-11-17-34(55(37)64-50)33-24-25-38-45(28-33)62(58-60-44-20-7-10-23-51(44)66-58)54-52(38)35-14-3-4-15-36(35)53-39-16-5-8-21-48(39)63-56(53)54/h1-30H
InChIKeyDFYRZVAPNMLTQZ-UHFFFAOYSA-N
MW862.97 g/mol
LogP16.40
Rot. Bonds3

About 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (PubChem CID 130369647) has the molecular formula C58H30N4O3S and a molecular weight of 862.97 g/mol. Its IUPAC name is 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
PubChem CID130369647
Molecular FormulaC58H30N4O3S
Molecular Weight862.97 g/mol
Exact Mass862.20
IUPAC Name20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESc1ccc2cc3c(cc2c1)c1cc2oc4c(-c5ccc6c7c8ccccc8c8c9ccccc9oc8c7n(-c7nc8ccccc8s7)c6c5)cccc4c2cc1n3-c1nc2ccccc2o1
InChIInChI=1S/C58H30N4O3S/c1-2-13-32-27-46-40(26-31(32)12-1)41-30-50-42(29-47(41)61(46)57-59-43-19-6-9-22-49(43)65-57)37-18-11-17-34(55(37)64-50)33-24-25-38-45(28-33)62(58-60-44-20-7-10-23-51(44)66-58)54-52(38)35-14-3-4-15-36(35)53-39-16-5-8-21-48(39)63-56(53)54/h1-30H
InChIKeyDFYRZVAPNMLTQZ-UHFFFAOYSA-N
XLogP16.40
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.97
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The IUPAC name of 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (CID 130369647) is 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The canonical SMILES for 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is c1ccc2cc3c(cc2c1)c1cc2oc4c(-c5ccc6c7c8ccccc8c8c9ccccc9oc8c7n(-c7nc8ccccc8s7)c6c5)cccc4c2cc1n3-c1nc2ccccc2o1.
What is the InChIKey of 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The InChIKey is DFYRZVAPNMLTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N4O3S/c1-2-13-32-27-46-40(26-31(32)12-1)41-30-50-42(29-47(41)61(46)57-59-43-19-6-9-22-49(43)65-57)37-18-11-17-34(55(37)64-50)33-24-25-38-45(28-33)62(58-60-44-20-7-10-23-51(44)66-58)54-52(38)35-14-3-4-15-36(35)53-39-16-5-8-21-48(39)63-56(53)54/h1-30H.
What are the key properties of 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene has a molecular weight of 862.97 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130369647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).