4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol

C23H22F3N3O — CID 137299173

IUPAC4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C23H22F3N3O/c1-15-27-21-3-2-12-29(13-16-4-8-18(9-5-16)23(24,25)26)14-20(21)22(28-15)17-6-10-19(30)11-7-17/h4-11,30H,2-3,12-14H2,1H3
InChIKeySPILQGHRYNOTHD-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.12
Rot. Bonds3

About 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol

4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol (PubChem CID 137299173) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
PubChem CID137299173
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C23H22F3N3O/c1-15-27-21-3-2-12-29(13-16-4-8-18(9-5-16)23(24,25)26)14-20(21)22(28-15)17-6-10-19(30)11-7-17/h4-11,30H,2-3,12-14H2,1H3
InChIKeySPILQGHRYNOTHD-UHFFFAOYSA-N
XLogP5.12
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The IUPAC name of 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol (CID 137299173) is 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol is Cc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The InChIKey is SPILQGHRYNOTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-15-27-21-3-2-12-29(13-16-4-8-18(9-5-16)23(24,25)26)14-20(21)22(28-15)17-6-10-19(30)11-7-17/h4-11,30H,2-3,12-14H2,1H3.
What are the key properties of 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol has a molecular weight of 413.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol is sourced from PubChem (CID 137299173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).