pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate

C33H47ClN4O2 — CID 135589823

IUPACpentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)N1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C33H47ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-40-33(39)38-23-21-37(22-24-38)32-28-17-14-15-18-29(28)35-30-20-19-27(34)26-31(30)36-32/h14-15,17-20,26,35H,2-13,16,21-25H2,1H3
InChIKeyUKKHUCTUGXDTFV-UHFFFAOYSA-N
MW567.22 g/mol
LogP9.32
Rot. Bonds14

About pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate

pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate (PubChem CID 135589823) has the molecular formula C33H47ClN4O2 and a molecular weight of 567.22 g/mol. Its IUPAC name is pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
PubChem CID135589823
Molecular FormulaC33H47ClN4O2
Molecular Weight567.22 g/mol
Exact Mass566.34
IUPAC Namepentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)N1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C33H47ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-40-33(39)38-23-21-37(22-24-38)32-28-17-14-15-18-29(28)35-30-20-19-27(34)26-31(30)36-32/h14-15,17-20,26,35H,2-13,16,21-25H2,1H3
InChIKeyUKKHUCTUGXDTFV-UHFFFAOYSA-N
XLogP9.32
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.22
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 143453803
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866
3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
CID 135796603
3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135858215
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
CID 135796614
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
The IUPAC name of pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate (CID 135589823) is pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate is CCCCCCCCCCCCCCCOC(=O)N1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
The InChIKey is UKKHUCTUGXDTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-40-33(39)38-23-21-37(22-24-38)32-28-17-14-15-18-29(28)35-30-20-19-27(34)26-31(30)36-32/h14-15,17-20,26,35H,2-13,16,21-25H2,1H3.
What are the key properties of pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate has a molecular weight of 567.22 g/mol, XLogP of 9.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 135589823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).