11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C32H30F2N4O2 — CID 71055390

IUPAC11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCN(C)CCC(=O)N1c2ccc(C(=O)NCc3ccc(F)cc3)cc2N=C(c2ccc(F)cc2)C2C=CC=CC21
InChIInChI=1S/C32H30F2N4O2/c1-37(2)18-17-30(39)38-28-6-4-3-5-26(28)31(22-9-14-25(34)15-10-22)36-27-19-23(11-16-29(27)38)32(40)35-20-21-7-12-24(33)13-8-21/h3-16,19,26,28H,17-18,20H2,1-2H3,(H,35,40)
InChIKeyQNCNWIJBFNPWBH-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.42
Rot. Bonds7

About 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 71055390) has the molecular formula C32H30F2N4O2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID71055390
Molecular FormulaC32H30F2N4O2
Molecular Weight540.61 g/mol
Exact Mass540.23
IUPAC Name11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCN(C)CCC(=O)N1c2ccc(C(=O)NCc3ccc(F)cc3)cc2N=C(c2ccc(F)cc2)C2C=CC=CC21
InChIInChI=1S/C32H30F2N4O2/c1-37(2)18-17-30(39)38-28-6-4-3-5-26(28)31(22-9-14-25(34)15-10-22)36-27-19-23(11-16-29(27)38)32(40)35-20-21-7-12-24(33)13-8-21/h3-16,19,26,28H,17-18,20H2,1-2H3,(H,35,40)
InChIKeyQNCNWIJBFNPWBH-UHFFFAOYSA-N
XLogP5.42
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-fluorobenzamide
CID 110441661
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4-[3-(dimethylamino)propylsulfamoyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 109060291
11-(3-chloropropyl)-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;11-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzodiazepine-3-carboxamide;6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzodiazepine-3-carboxamide
CID 159229484
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
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CID 134039163
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342
N-[(4-fluorophenyl)methyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 16591996
N,1-bis[(4-fluorophenyl)methyl]-2-oxo-3H-indole-5-carboxamide
CID 71840635
N-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109229102

Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 71055390) is 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is CN(C)CCC(=O)N1c2ccc(C(=O)NCc3ccc(F)cc3)cc2N=C(c2ccc(F)cc2)C2C=CC=CC21.
What is the InChIKey of 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is QNCNWIJBFNPWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O2/c1-37(2)18-17-30(39)38-28-6-4-3-5-26(28)31(22-9-14-25(34)15-10-22)36-27-19-23(11-16-29(27)38)32(40)35-20-21-7-12-24(33)13-8-21/h3-16,19,26,28H,17-18,20H2,1-2H3,(H,35,40).
What are the key properties of 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propanoyl]-6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-6a,10a-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 71055390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).