4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one

C25H26N4O3 — CID 136835844

IUPAC4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3NC(c3ccc(N4CCNCC4)cc3)C2)c(=O)o1
InChIInChI=1S/C25H26N4O3/c1-16-14-23(30)24(25(31)32-16)22-15-21(27-19-4-2-3-5-20(19)28-22)17-6-8-18(9-7-17)29-12-10-26-11-13-29/h2-9,14,21,26-27,30H,10-13,15H2,1H3
InChIKeyITWCLBAPBUNXFT-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.74
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one

4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one (PubChem CID 136835844) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
PubChem CID136835844
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3NC(c3ccc(N4CCNCC4)cc3)C2)c(=O)o1
InChIInChI=1S/C25H26N4O3/c1-16-14-23(30)24(25(31)32-16)22-15-21(27-19-4-2-3-5-20(19)28-22)17-6-8-18(9-7-17)29-12-10-26-11-13-29/h2-9,14,21,26-27,30H,10-13,15H2,1H3
InChIKeyITWCLBAPBUNXFT-UHFFFAOYSA-N
XLogP3.74
TPSA90.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 136676786
5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 11553328
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135526710
2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 21234486
4-hydroxy-6-methyl-3-(7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)pyran-2-one
CID 135633328
3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135894665
N-hydroxy-3-[(2S)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160778

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one (CID 136835844) is 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3NC(c3ccc(N4CCNCC4)cc3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
The InChIKey is ITWCLBAPBUNXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-14-23(30)24(25(31)32-16)22-15-21(27-19-4-2-3-5-20(19)28-22)17-6-8-18(9-7-17)29-12-10-26-11-13-29/h2-9,14,21,26-27,30H,10-13,15H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one has a molecular weight of 430.51 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 136835844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).