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

C21H24FN5O — CID 46999816

IUPAC(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C)c2)nc2ccc(F)cc12
InChIInChI=1S/C21H24FN5O/c1-14-12-25(2)7-4-8-27(14)21(28)18-10-20(15-11-23-26(3)13-15)24-19-6-5-16(22)9-17(18)19/h5-6,9-11,13-14H,4,7-8,12H2,1-3H3
InChIKeyJCBQSLWWHYLVRY-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.94
Rot. Bonds2

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

(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 46999816) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID46999816
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C)c2)nc2ccc(F)cc12
InChIInChI=1S/C21H24FN5O/c1-14-12-25(2)7-4-8-27(14)21(28)18-10-20(15-11-23-26(3)13-15)24-19-6-5-16(22)9-17(18)19/h5-6,9-11,13-14H,4,7-8,12H2,1-3H3
InChIKeyJCBQSLWWHYLVRY-UHFFFAOYSA-N
XLogP2.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone (CID 46999816) is (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone is CC1CN(C)CCCN1C(=O)c1cc(-c2cnn(C)c2)nc2ccc(F)cc12.
What is the InChIKey of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is JCBQSLWWHYLVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-14-12-25(2)7-4-8-27(14)21(28)18-10-20(15-11-23-26(3)13-15)24-19-6-5-16(22)9-17(18)19/h5-6,9-11,13-14H,4,7-8,12H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone?
(2,4-dimethyl-1,4-diazepan-1-yl)-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 381.46 g/mol, XLogP of 2.94, 2 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-methylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 46999816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).