7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one

C25H27FN4O2 — CID 123750179

IUPAC7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one
SMILESCC1CN(c2ccc3cc(C4=CN5C=C(F)C=NC5=CCC4C)c(=O)oc3c2)CC(C)N1
InChIInChI=1S/C25H27FN4O2/c1-15-4-7-24-27-10-19(26)13-30(24)14-22(15)21-8-18-5-6-20(9-23(18)32-25(21)31)29-11-16(2)28-17(3)12-29/h5-10,13-17,28H,4,11-12H2,1-3H3
InChIKeyRKHUFFZUNDREDU-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.40
Rot. Bonds2

About 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one

7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one (PubChem CID 123750179) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one.

Molecular Properties

Compound Name7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one
PubChem CID123750179
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one
SMILESCC1CN(c2ccc3cc(C4=CN5C=C(F)C=NC5=CCC4C)c(=O)oc3c2)CC(C)N1
InChIInChI=1S/C25H27FN4O2/c1-15-4-7-24-27-10-19(26)13-30(24)14-22(15)21-8-18-5-6-20(9-23(18)32-25(21)31)29-11-16(2)28-17(3)12-29/h5-10,13-17,28H,4,11-12H2,1-3H3
InChIKeyRKHUFFZUNDREDU-UHFFFAOYSA-N
XLogP4.40
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
CID 78137032
3-(3,8-dimethyl-8,9-dihydropyrido[1,2-a]azepin-7-yl)-7-(4-ethylpiperazin-1-yl)chromen-2-one
CID 123600118
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 71621397
7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
CID 139430953
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
7-(3,5-dimethylpiperazin-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one
CID 123816023
7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
CID 123896689
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263798
3-(6-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one
CID 123623803
3-(3,5-dimethoxyphenyl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123141054

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one?
The IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one (CID 123750179) is 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one.
What is the SMILES notation for 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one?
The canonical SMILES for 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one is CC1CN(c2ccc3cc(C4=CN5C=C(F)C=NC5=CCC4C)c(=O)oc3c2)CC(C)N1.
What is the InChIKey of 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one?
The InChIKey is RKHUFFZUNDREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-15-4-7-24-27-10-19(26)13-30(24)14-22(15)21-8-18-5-6-20(9-23(18)32-25(21)31)29-11-16(2)28-17(3)12-29/h5-10,13-17,28H,4,11-12H2,1-3H3.
What are the key properties of 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one?
7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one has a molecular weight of 434.52 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylpiperazin-1-yl)-3-(3-fluoro-8-methyl-8,9-dihydropyrimido[1,2-a]azepin-7-yl)chromen-2-one is sourced from PubChem (CID 123750179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).