7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one

C25H25ClFN5O3 — CID 90213022

IUPAC7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one
SMILESCON1C(=O)C(c2c(F)cccc2Cl)=CCc2cnc(Nc3ccc(OCCN(C)C)cc3)nc21
InChIInChI=1S/C25H25ClFN5O3/c1-31(2)13-14-35-18-10-8-17(9-11-18)29-25-28-15-16-7-12-19(22-20(26)5-4-6-21(22)27)24(33)32(34-3)23(16)30-25/h4-6,8-12,15H,7,13-14H2,1-3H3,(H,28,29,30)
InChIKeyCTUNKZHNKZOMSS-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.49
Rot. Bonds8

About 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one

7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one (PubChem CID 90213022) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one
PubChem CID90213022
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one
SMILESCON1C(=O)C(c2c(F)cccc2Cl)=CCc2cnc(Nc3ccc(OCCN(C)C)cc3)nc21
InChIInChI=1S/C25H25ClFN5O3/c1-31(2)13-14-35-18-10-8-17(9-11-18)29-25-28-15-16-7-12-19(22-20(26)5-4-6-21(22)27)24(33)32(34-3)23(16)30-25/h4-6,8-12,15H,7,13-14H2,1-3H3,(H,28,29,30)
InChIKeyCTUNKZHNKZOMSS-UHFFFAOYSA-N
XLogP4.49
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one (CID 90213022) is 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one is CON1C(=O)C(c2c(F)cccc2Cl)=CCc2cnc(Nc3ccc(OCCN(C)C)cc3)nc21.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one?
The InChIKey is CTUNKZHNKZOMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-31(2)13-14-35-18-10-8-17(9-11-18)29-25-28-15-16-7-12-19(22-20(26)5-4-6-21(22)27)24(33)32(34-3)23(16)30-25/h4-6,8-12,15H,7,13-14H2,1-3H3,(H,28,29,30).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one?
7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one has a molecular weight of 497.96 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one is sourced from PubChem (CID 90213022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).