4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C28H28ClN3 — CID 134787810

IUPAC4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C28H28ClN3/c1-19(2)28-30-26-15-17-32(18-22-8-5-7-20-6-3-4-9-24(20)22)16-14-25(26)27(31-28)21-10-12-23(29)13-11-21/h3-13,19H,14-18H2,1-2H3
InChIKeyXWEFWJZIRJQUHC-UHFFFAOYSA-N
MW442.01 g/mol
LogP6.67
Rot. Bonds4

About 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134787810) has the molecular formula C28H28ClN3 and a molecular weight of 442.01 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134787810
Molecular FormulaC28H28ClN3
Molecular Weight442.01 g/mol
Exact Mass441.20
IUPAC Name4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C28H28ClN3/c1-19(2)28-30-26-15-17-32(18-22-8-5-7-20-6-3-4-9-24(20)22)16-14-25(26)27(31-28)21-10-12-23(29)13-11-21/h3-13,19H,14-18H2,1-2H3
InChIKeyXWEFWJZIRJQUHC-UHFFFAOYSA-N
XLogP6.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134787810) is 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is XWEFWJZIRJQUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3/c1-19(2)28-30-26-15-17-32(18-22-8-5-7-20-6-3-4-9-24(20)22)16-14-25(26)27(31-28)21-10-12-23(29)13-11-21/h3-13,19H,14-18H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 442.01 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134787810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).