4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C22H23ClFN3 — CID 145481580

IUPAC4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1cccc(Cc2nc(Cl)c3c(n2)CCN(CC2=CC=CCC2)CC3)c1
InChIInChI=1S/C22H23ClFN3/c23-22-19-9-11-27(15-16-5-2-1-3-6-16)12-10-20(19)25-21(26-22)14-17-7-4-8-18(24)13-17/h1-2,4-5,7-8,13H,3,6,9-12,14-15H2
InChIKeyUYRLTAFLEWNJGM-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.54
Rot. Bonds4

About 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 145481580) has the molecular formula C22H23ClFN3 and a molecular weight of 383.90 g/mol. Its IUPAC name is 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID145481580
Molecular FormulaC22H23ClFN3
Molecular Weight383.90 g/mol
Exact Mass383.16
IUPAC Name4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1cccc(Cc2nc(Cl)c3c(n2)CCN(CC2=CC=CCC2)CC3)c1
InChIInChI=1S/C22H23ClFN3/c23-22-19-9-11-27(15-16-5-2-1-3-6-16)12-10-20(19)25-21(26-22)14-17-7-4-8-18(24)13-17/h1-2,4-5,7-8,13H,3,6,9-12,14-15H2
InChIKeyUYRLTAFLEWNJGM-UHFFFAOYSA-N
XLogP4.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 145481580) is 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Fc1cccc(Cc2nc(Cl)c3c(n2)CCN(CC2=CC=CCC2)CC3)c1.
What is the InChIKey of 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is UYRLTAFLEWNJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3/c23-22-19-9-11-27(15-16-5-2-1-3-6-16)12-10-20(19)25-21(26-22)14-17-7-4-8-18(24)13-17/h1-2,4-5,7-8,13H,3,6,9-12,14-15H2.
What are the key properties of 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 383.90 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 145481580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).