1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione

C50H60Cl2N8O2 — CID 57326791

IUPAC1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIInChI=1S/C50H60Cl2N8O2/c1-55-27-31-57(32-28-55)49-39-17-13-15-19-43(39)59(45-25-23-37(51)35-41(45)53-49)47(61)21-11-9-7-5-3-4-6-8-10-12-22-48(62)60-44-20-16-14-18-40(44)50(58-33-29-56(2)30-34-58)54-42-36-38(52)24-26-46(42)60/h13-20,23-26,35-36H,3-12,21-22,27-34H2,1-2H3
InChIKeyLZJTTWDDGBAYKY-UHFFFAOYSA-N
MW875.99 g/mol
LogP10.98
Rot. Bonds13

About 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione

1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione (PubChem CID 57326791) has the molecular formula C50H60Cl2N8O2 and a molecular weight of 875.99 g/mol. Its IUPAC name is 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione.

Molecular Properties

Compound Name1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
PubChem CID57326791
Molecular FormulaC50H60Cl2N8O2
Molecular Weight875.99 g/mol
Exact Mass874.42
IUPAC Name1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIInChI=1S/C50H60Cl2N8O2/c1-55-27-31-57(32-28-55)49-39-17-13-15-19-43(39)59(45-25-23-37(51)35-41(45)53-49)47(61)21-11-9-7-5-3-4-6-8-10-12-22-48(62)60-44-20-16-14-18-40(44)50(58-33-29-56(2)30-34-58)54-42-36-38(52)24-26-46(42)60/h13-20,23-26,35-36H,3-12,21-22,27-34H2,1-2H3
InChIKeyLZJTTWDDGBAYKY-UHFFFAOYSA-N
XLogP10.98
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.99
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione?
The IUPAC name of 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione (CID 57326791) is 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione.
What is the SMILES notation for 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione?
The canonical SMILES for 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione is CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1.
What is the InChIKey of 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione?
The InChIKey is LZJTTWDDGBAYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60Cl2N8O2/c1-55-27-31-57(32-28-55)49-39-17-13-15-19-43(39)59(45-25-23-37(51)35-41(45)53-49)47(61)21-11-9-7-5-3-4-6-8-10-12-22-48(62)60-44-20-16-14-18-40(44)50(58-33-29-56(2)30-34-58)54-42-36-38(52)24-26-46(42)60/h13-20,23-26,35-36H,3-12,21-22,27-34H2,1-2H3.
What are the key properties of 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione?
1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione has a molecular weight of 875.99 g/mol, XLogP of 10.98, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione is sourced from PubChem (CID 57326791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).