3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole

C63H54N4OS — CID 140937491

IUPAC3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILES[2H]C1(c2cc3c(cc2-c2cccc4c2Oc2ccc(-c5c(C6([2H])CCCC6)ccc6c5sc5nc7ccccc7n56)cc2C(C)(C)C4(C)C)-c2ccccc2-c2ncncc2-c2ccccc2-3)CCCC1
InChIInChI=1S/C63H54N4OS/c1-62(2)51-25-15-24-45(49-34-48-43-22-11-12-23-44(43)58-50(35-64-36-65-58)42-21-10-9-20-41(42)47(48)33-46(49)38-18-7-8-19-38)59(51)68-56-31-28-39(32-52(56)63(62,3)4)57-40(37-16-5-6-17-37)29-30-55-60(57)69-61-66-53-26-13-14-27-54(53)67(55)61/h9-15,20-38H,5-8,16-19H2,1-4H3/b47-41-,48-43-,50-42-,58-44+/i37D,38D
InChIKeySJEGSPGOOVJWEK-MZPATUKCSA-N
MW917.23 g/mol
LogP17.48
Rot. Bonds4

About 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole

3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 140937491) has the molecular formula C63H54N4OS and a molecular weight of 917.23 g/mol. Its IUPAC name is 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID140937491
Molecular FormulaC63H54N4OS
Molecular Weight917.23 g/mol
Exact Mass916.41
IUPAC Name3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILES[2H]C1(c2cc3c(cc2-c2cccc4c2Oc2ccc(-c5c(C6([2H])CCCC6)ccc6c5sc5nc7ccccc7n56)cc2C(C)(C)C4(C)C)-c2ccccc2-c2ncncc2-c2ccccc2-3)CCCC1
InChIInChI=1S/C63H54N4OS/c1-62(2)51-25-15-24-45(49-34-48-43-22-11-12-23-44(43)58-50(35-64-36-65-58)42-21-10-9-20-41(42)47(48)33-46(49)38-18-7-8-19-38)59(51)68-56-31-28-39(32-52(56)63(62,3)4)57-40(37-16-5-6-17-37)29-30-55-60(57)69-61-66-53-26-13-14-27-54(53)67(55)61/h9-15,20-38H,5-8,16-19H2,1-4H3/b47-41-,48-43-,50-42-,58-44+/i37D,38D
InChIKeySJEGSPGOOVJWEK-MZPATUKCSA-N
XLogP17.48
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.23
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 140937491) is 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole is [2H]C1(c2cc3c(cc2-c2cccc4c2Oc2ccc(-c5c(C6([2H])CCCC6)ccc6c5sc5nc7ccccc7n56)cc2C(C)(C)C4(C)C)-c2ccccc2-c2ncncc2-c2ccccc2-3)CCCC1.
What is the InChIKey of 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is SJEGSPGOOVJWEK-MZPATUKCSA-N. The full InChI is InChI=1S/C63H54N4OS/c1-62(2)51-25-15-24-45(49-34-48-43-22-11-12-23-44(43)58-50(35-64-36-65-58)42-21-10-9-20-41(42)47(48)33-46(49)38-18-7-8-19-38)59(51)68-56-31-28-39(32-52(56)63(62,3)4)57-40(37-16-5-6-17-37)29-30-55-60(57)69-61-66-53-26-13-14-27-54(53)67(55)61/h9-15,20-38H,5-8,16-19H2,1-4H3/b47-41-,48-43-,50-42-,58-44+/i37D,38D.
What are the key properties of 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 917.23 g/mol, XLogP of 17.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-deuteriocyclopentyl)-4-[10-[16-(1-deuteriocyclopentyl)-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-17-yl]-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-3-yl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 140937491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).