3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

C17H17ClN2O3 — CID 135894665

IUPAC3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCNC(c3cccc(Cl)c3)C2)c(=O)o1
InChIInChI=1S/C17H17ClN2O3/c1-10-7-15(21)16(17(22)23-10)14-9-13(19-5-6-20-14)11-3-2-4-12(18)8-11/h2-4,7-8,13,19,21H,5-6,9H2,1H3
InChIKeyBOJPEEVTUZTLQN-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.83
Rot. Bonds2

About 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135894665) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135894665
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCNC(c3cccc(Cl)c3)C2)c(=O)o1
InChIInChI=1S/C17H17ClN2O3/c1-10-7-15(21)16(17(22)23-10)14-9-13(19-5-6-20-14)11-3-2-4-12(18)8-11/h2-4,7-8,13,19,21H,5-6,9H2,1H3
InChIKeyBOJPEEVTUZTLQN-UHFFFAOYSA-N
XLogP2.83
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135539331
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
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
3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135406046
4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
CID 137122651
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
4-hydroxy-3-[(7R)-7-(3-hydroxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one
CID 136842657
3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135406121
3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135400390
4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
CID 135450582
4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136835844
(7S,14S)-5,12-dimethyl-7,14-diphenyl-1,4,8,11-tetrazacyclotetradeca-4,11-diene
CID 101114161

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 135894665) is 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCNC(c3cccc(Cl)c3)C2)c(=O)o1.
What is the InChIKey of 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is BOJPEEVTUZTLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10-7-15(21)16(17(22)23-10)14-9-13(19-5-6-20-14)11-3-2-4-12(18)8-11/h2-4,7-8,13,19,21H,5-6,9H2,1H3.
What are the key properties of 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 332.79 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-chlorophenyl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135894665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).