(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone

C23H28FN5O — CID 46993429

IUPAC(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C(C)C)c2)nc2ccc(F)cc12
InChIInChI=1S/C23H28FN5O/c1-15(2)29-14-17(12-25-29)22-11-20(19-10-18(24)6-7-21(19)26-22)23(30)28-9-5-8-27(4)13-16(28)3/h6-7,10-12,14-16H,5,8-9,13H2,1-4H3
InChIKeyQCGZCGJMNUWYJS-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.98
Rot. Bonds3

About (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone

(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 46993429) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID46993429
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C(C)C)c2)nc2ccc(F)cc12
InChIInChI=1S/C23H28FN5O/c1-15(2)29-14-17(12-25-29)22-11-20(19-10-18(24)6-7-21(19)26-22)23(30)28-9-5-8-27(4)13-16(28)3/h6-7,10-12,14-16H,5,8-9,13H2,1-4H3
InChIKeyQCGZCGJMNUWYJS-UHFFFAOYSA-N
XLogP3.98
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 45171328
(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46999816
(2,4-dimethyl-1,4-diazepan-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46991420
(2-methylpyrrolidin-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46988948
[(2S)-2-methylpiperidin-1-yl]-[7-methyl-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 95046617
1-[6-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
CID 45180937
[7-fluoro-2-(1-propylpyrazol-4-yl)quinolin-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 29255838
(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 114086778
(6-fluoro-2-pyrimidin-5-ylquinolin-4-yl)-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 30897390
[7-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 46995494
(4,4-difluoropiperidin-1-yl)-[7-methyl-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46991473
(2,4-dimethylpiperazin-1-yl)-(7-fluoro-2-methylquinolin-3-yl)methanone
CID 71877137

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone (CID 46993429) is (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone is CC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C(C)C)c2)nc2ccc(F)cc12.
What is the InChIKey of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is QCGZCGJMNUWYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-15(2)29-14-17(12-25-29)22-11-20(19-10-18(24)6-7-21(19)26-22)23(30)28-9-5-8-27(4)13-16(28)3/h6-7,10-12,14-16H,5,8-9,13H2,1-4H3.
What are the key properties of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone?
(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 409.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 46993429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).