[4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone

C23H23N3O2 — CID 137299092

IUPAC[4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(C(=O)c1ccccc1C)CCC2
InChIInChI=1S/C23H23N3O2/c1-15-6-3-4-7-19(15)23(28)26-13-5-8-21-20(14-26)22(25-16(2)24-21)17-9-11-18(27)12-10-17/h3-4,6-7,9-12,27H,5,8,13-14H2,1-2H3
InChIKeyMMBZARIJTMXOKK-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.05
Rot. Bonds2

About [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone

[4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone (PubChem CID 137299092) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone
PubChem CID137299092
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name[4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(C(=O)c1ccccc1C)CCC2
InChIInChI=1S/C23H23N3O2/c1-15-6-3-4-7-19(15)23(28)26-13-5-8-21-20(14-26)22(25-16(2)24-21)17-9-11-18(27)12-10-17/h3-4,6-7,9-12,27H,5,8,13-14H2,1-2H3
InChIKeyMMBZARIJTMXOKK-UHFFFAOYSA-N
XLogP4.05
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone (CID 137299092) is [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone is Cc1nc2c(c(-c3ccc(O)cc3)n1)CN(C(=O)c1ccccc1C)CCC2.
What is the InChIKey of [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone?
The InChIKey is MMBZARIJTMXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15-6-3-4-7-19(15)23(28)26-13-5-8-21-20(14-26)22(25-16(2)24-21)17-9-11-18(27)12-10-17/h3-4,6-7,9-12,27H,5,8,13-14H2,1-2H3.
What are the key properties of [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone?
[4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone has a molecular weight of 373.46 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-6-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 137299092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).