4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene

C24H26BrNS — CID 12894583

IUPAC4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene
SMILESBrc1ccc2c(c1)C1=C(CCN(CC3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C24H26BrNS/c25-18-9-10-24-22(15-18)20-12-14-26(16-17-5-1-2-6-17)13-11-19(20)21-7-3-4-8-23(21)27-24/h3-4,7-10,15,17H,1-2,5-6,11-14,16H2
InChIKeyDNCXGKDPTQNHLC-UHFFFAOYSA-N
MW440.45 g/mol
LogP7.11
Rot. Bonds2

About 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene

4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene (PubChem CID 12894583) has the molecular formula C24H26BrNS and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene.

Molecular Properties

Compound Name4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene
PubChem CID12894583
Molecular FormulaC24H26BrNS
Molecular Weight440.45 g/mol
Exact Mass439.10
IUPAC Name4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene
SMILESBrc1ccc2c(c1)C1=C(CCN(CC3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C24H26BrNS/c25-18-9-10-24-22(15-18)20-12-14-26(16-17-5-1-2-6-17)13-11-19(20)21-7-3-4-8-23(21)27-24/h3-4,7-10,15,17H,1-2,5-6,11-14,16H2
InChIKeyDNCXGKDPTQNHLC-UHFFFAOYSA-N
XLogP7.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene?
The IUPAC name of 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene (CID 12894583) is 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene.
What is the SMILES notation for 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene?
The canonical SMILES for 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene is Brc1ccc2c(c1)C1=C(CCN(CC3CCCC3)CC1)c1ccccc1S2.
What is the InChIKey of 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene?
The InChIKey is DNCXGKDPTQNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNS/c25-18-9-10-24-22(15-18)20-12-14-26(16-17-5-1-2-6-17)13-11-19(20)21-7-3-4-8-23(21)27-24/h3-4,7-10,15,17H,1-2,5-6,11-14,16H2.
What are the key properties of 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene?
4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene has a molecular weight of 440.45 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene is sourced from PubChem (CID 12894583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).