4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one

C27H25FN2O3 — CID 90459585

IUPAC4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one
SMILESCOc1ccc(Cn2c(=O)ccc3c4c5ccccc5n(CCCF)c4ccc32)c(OC)c1
InChIInChI=1S/C27H25FN2O3/c1-32-19-9-8-18(25(16-19)33-2)17-30-23-11-12-24-27(21(23)10-13-26(30)31)20-6-3-4-7-22(20)29(24)15-5-14-28/h3-4,6-13,16H,5,14-15,17H2,1-2H3
InChIKeyNSZIDVLSFDPDMK-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.53
Rot. Bonds7

About 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one

4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one (PubChem CID 90459585) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one
PubChem CID90459585
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one
SMILESCOc1ccc(Cn2c(=O)ccc3c4c5ccccc5n(CCCF)c4ccc32)c(OC)c1
InChIInChI=1S/C27H25FN2O3/c1-32-19-9-8-18(25(16-19)33-2)17-30-23-11-12-24-27(21(23)10-13-26(30)31)20-6-3-4-7-22(20)29(24)15-5-14-28/h3-4,6-13,16H,5,14-15,17H2,1-2H3
InChIKeyNSZIDVLSFDPDMK-UHFFFAOYSA-N
XLogP5.53
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one (CID 90459585) is 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one is COc1ccc(Cn2c(=O)ccc3c4c5ccccc5n(CCCF)c4ccc32)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one?
The InChIKey is NSZIDVLSFDPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-32-19-9-8-18(25(16-19)33-2)17-30-23-11-12-24-27(21(23)10-13-26(30)31)20-6-3-4-7-22(20)29(24)15-5-14-28/h3-4,6-13,16H,5,14-15,17H2,1-2H3.
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one?
4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one has a molecular weight of 444.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl]-7-(3-fluoropropyl)pyrido[2,3-c]carbazol-3-one is sourced from PubChem (CID 90459585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).