(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide

C18H20N4O3 — CID 124999705

IUPAC(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cccc3cccnc23)C[C@@H](C(N)=O)C1
InChIInChI=1S/C18H20N4O3/c1-12(23)21-8-9-22(11-14(10-21)17(19)24)18(25)15-6-2-4-13-5-3-7-20-16(13)15/h2-7,14H,8-11H2,1H3,(H2,19,24)/t14-/m0/s1
InChIKeyRQMWAANITXFCLP-AWEZNQCLSA-N
MW340.38 g/mol
LogP0.64
Rot. Bonds2

About (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 124999705) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID124999705
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cccc3cccnc23)C[C@@H](C(N)=O)C1
InChIInChI=1S/C18H20N4O3/c1-12(23)21-8-9-22(11-14(10-21)17(19)24)18(25)15-6-2-4-13-5-3-7-20-16(13)15/h2-7,14H,8-11H2,1H3,(H2,19,24)/t14-/m0/s1
InChIKeyRQMWAANITXFCLP-AWEZNQCLSA-N
XLogP0.64
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
(3-amino-5-methylpiperidin-1-yl)-quinolin-8-ylmethanone
CID 79994421
(3-methylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119578686
(3-hydroxypiperidin-1-yl)-quinolin-8-ylmethanone
CID 43415800
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 115966148
(4-aminopiperidin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119375001
[3-(aminomethyl)-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 114960494
(3,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119564484
[3-(aminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119464977
[4-(methylamino)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119562051
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
[2-(hydroxymethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81208124

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide (CID 124999705) is (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)c2cccc3cccnc23)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is RQMWAANITXFCLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(23)21-8-9-22(11-14(10-21)17(19)24)18(25)15-6-2-4-13-5-3-7-20-16(13)15/h2-7,14H,8-11H2,1H3,(H2,19,24)/t14-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124999705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).