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

C25H24N4O2 — CID 143453803

IUPACphenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
SMILESCc1ccc2c(c1)N=C(N1CCN(C(=O)Oc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C25H24N4O2/c1-18-11-12-22-23(17-18)27-24(20-9-5-6-10-21(20)26-22)28-13-15-29(16-14-28)25(30)31-19-7-3-2-4-8-19/h2-12,17,26H,13-16H2,1H3
InChIKeyXQFXKCVQKFXFOF-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.95
Rot. Bonds1

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

phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate (PubChem CID 143453803) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
PubChem CID143453803
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Namephenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
SMILESCc1ccc2c(c1)N=C(N1CCN(C(=O)Oc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C25H24N4O2/c1-18-11-12-22-23(17-18)27-24(20-9-5-6-10-21(20)26-22)28-13-15-29(16-14-28)25(30)31-19-7-3-2-4-8-19/h2-12,17,26H,13-16H2,1H3
InChIKeyXQFXKCVQKFXFOF-UHFFFAOYSA-N
XLogP4.95
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135424454
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
phenyl 4-aminospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 21192752
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
The IUPAC name of phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate (CID 143453803) is phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate is Cc1ccc2c(c1)N=C(N1CCN(C(=O)Oc3ccccc3)CC1)c1ccccc1N2.
What is the InChIKey of phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
The InChIKey is XQFXKCVQKFXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-11-12-22-23(17-18)27-24(20-9-5-6-10-21(20)26-22)28-13-15-29(16-14-28)25(30)31-19-7-3-2-4-8-19/h2-12,17,26H,13-16H2,1H3.
What are the key properties of phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate?
phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 143453803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).