N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide

C30H32FN5O — CID 92770086

IUPACN-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
SMILESCC1=Nc2ccccc2N=C(NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H32FN5O/c1-22-29(24-11-13-25(31)14-12-24)30(33-27-10-6-5-9-26(27)32-22)34-28(37)21-36-19-17-35(18-20-36)16-15-23-7-3-2-4-8-23/h2-14,29H,15-21H2,1H3,(H,33,34,37)/t29-/m1/s1
InChIKeyNENJLVZBJBUVJM-GDLZYMKVSA-N
MW497.62 g/mol
LogP4.72
Rot. Bonds6

About N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide

N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide (PubChem CID 92770086) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
PubChem CID92770086
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC NameN-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
SMILESCC1=Nc2ccccc2N=C(NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H32FN5O/c1-22-29(24-11-13-25(31)14-12-24)30(33-27-10-6-5-9-26(27)32-22)34-28(37)21-36-19-17-35(18-20-36)16-15-23-7-3-2-4-8-23/h2-14,29H,15-21H2,1H3,(H,33,34,37)/t29-/m1/s1
InChIKeyNENJLVZBJBUVJM-GDLZYMKVSA-N
XLogP4.72
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-morpholin-4-ylacetamide
CID 26182974
N-(2,5-dimethylpyrazol-3-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 32660135
N-[(4-methylphenyl)methyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34943408
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
N-(2-ethoxyphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34942442
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34942346
N-(1-phenylethyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 18125323
N-(4-fluorophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90560761
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide (CID 92770086) is N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide is CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?
The InChIKey is NENJLVZBJBUVJM-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-22-29(24-11-13-25(31)14-12-24)30(33-27-10-6-5-9-26(27)32-22)34-28(37)21-36-19-17-35(18-20-36)16-15-23-7-3-2-4-8-23/h2-14,29H,15-21H2,1H3,(H,33,34,37)/t29-/m1/s1.
What are the key properties of N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?
N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 92770086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).