2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

C19H25N3O3 — CID 97133481

IUPAC2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCC(=O)N1CCN(Cc2cc(=O)c3c(C)ccc(C)c3[nH]2)C[C@@H](O)C1
InChIInChI=1S/C19H25N3O3/c1-12-4-5-13(2)19-18(12)17(25)8-15(20-19)9-21-6-7-22(14(3)23)11-16(24)10-21/h4-5,8,16,24H,6-7,9-11H2,1-3H3,(H,20,25)/t16-/m1/s1
InChIKeyHJELVVBGPRSSDQ-MRXNPFEDSA-N
MW343.43 g/mol
LogP1.17
Rot. Bonds2

About 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one

2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (PubChem CID 97133481) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
PubChem CID97133481
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCC(=O)N1CCN(Cc2cc(=O)c3c(C)ccc(C)c3[nH]2)C[C@@H](O)C1
InChIInChI=1S/C19H25N3O3/c1-12-4-5-13(2)19-18(12)17(25)8-15(20-19)9-21-6-7-22(14(3)23)11-16(24)10-21/h4-5,8,16,24H,6-7,9-11H2,1-3H3,(H,20,25)/t16-/m1/s1
InChIKeyHJELVVBGPRSSDQ-MRXNPFEDSA-N
XLogP1.17
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 124907248
5,8-dimethyl-2-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 72928303
2-[(5,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 72940848
2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 72893517
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 72857594
5,8-dimethyl-2-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-quinolin-4-one
CID 72929932
1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 97127858
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118625
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 97128212
2-[[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 72921968
1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 72907590
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one (CID 97133481) is 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is CC(=O)N1CCN(Cc2cc(=O)c3c(C)ccc(C)c3[nH]2)C[C@@H](O)C1.
What is the InChIKey of 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
The InChIKey is HJELVVBGPRSSDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12-4-5-13(2)19-18(12)17(25)8-15(20-19)9-21-6-7-22(14(3)23)11-16(24)10-21/h4-5,8,16,24H,6-7,9-11H2,1-3H3,(H,20,25)/t16-/m1/s1.
What are the key properties of 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one?
2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one has a molecular weight of 343.43 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 97133481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).