9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine

C28H22ClF2N3O2 — CID 149345685

IUPAC9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
SMILESC=C(c1ccc(OC)c(OC)c1)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1c(F)cccc1F)NC2
InChIInChI=1S/C28H22ClF2N3O2/c1-15(16-7-10-23(35-2)24(11-16)36-3)28-33-14-17-13-32-27(25-21(30)5-4-6-22(25)31)20-12-18(29)8-9-19(20)26(17)34-28/h4-12,14,27,32H,1,13H2,2-3H3
InChIKeyYFALDZHUGYHDMS-UHFFFAOYSA-N
MW505.95 g/mol
LogP6.35
Rot. Bonds5

About 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 149345685) has the molecular formula C28H22ClF2N3O2 and a molecular weight of 505.95 g/mol. Its IUPAC name is 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID149345685
Molecular FormulaC28H22ClF2N3O2
Molecular Weight505.95 g/mol
Exact Mass505.14
IUPAC Name9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
SMILESC=C(c1ccc(OC)c(OC)c1)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1c(F)cccc1F)NC2
InChIInChI=1S/C28H22ClF2N3O2/c1-15(16-7-10-23(35-2)24(11-16)36-3)28-33-14-17-13-32-27(25-21(30)5-4-6-22(25)31)20-12-18(29)8-9-19(20)26(17)34-28/h4-12,14,27,32H,1,13H2,2-3H3
InChIKeyYFALDZHUGYHDMS-UHFFFAOYSA-N
XLogP6.35
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine (CID 149345685) is 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine is C=C(c1ccc(OC)c(OC)c1)c1ncc2c(n1)-c1ccc(Cl)cc1C(c1c(F)cccc1F)NC2.
What is the InChIKey of 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is YFALDZHUGYHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O2/c1-15(16-7-10-23(35-2)24(11-16)36-3)28-33-14-17-13-32-27(25-21(30)5-4-6-22(25)31)20-12-18(29)8-9-19(20)26(17)34-28/h4-12,14,27,32H,1,13H2,2-3H3.
What are the key properties of 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 505.95 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 149345685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).