3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine

C23H29N3OS — CID 59754471

IUPAC3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine
SMILESCCCCSc1ncc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2
InChIInChI=1S/C23H29N3OS/c1-4-5-12-28-23-24-14-19-18-8-6-7-9-20(18)25-21(27-22(19)26-23)17-11-10-15(2)13-16(17)3/h6-10,14,16-17,21,25H,4-5,11-13H2,1-3H3
InChIKeyBLSDQYCBOUSNRG-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.16
Rot. Bonds5

About 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine

3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine (PubChem CID 59754471) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine
PubChem CID59754471
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine
SMILESCCCCSc1ncc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2
InChIInChI=1S/C23H29N3OS/c1-4-5-12-28-23-24-14-19-18-8-6-7-9-20(18)25-21(27-22(19)26-23)17-11-10-15(2)13-16(17)3/h6-10,14,16-17,21,25H,4-5,11-13H2,1-3H3
InChIKeyBLSDQYCBOUSNRG-UHFFFAOYSA-N
XLogP6.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine?
The IUPAC name of 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine (CID 59754471) is 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine.
What is the SMILES notation for 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine?
The canonical SMILES for 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine is CCCCSc1ncc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2.
What is the InChIKey of 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine?
The InChIKey is BLSDQYCBOUSNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-4-5-12-28-23-24-14-19-18-8-6-7-9-20(18)25-21(27-22(19)26-23)17-11-10-15(2)13-16(17)3/h6-10,14,16-17,21,25H,4-5,11-13H2,1-3H3.
What are the key properties of 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine?
3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine has a molecular weight of 395.57 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-6,7-dihydropyrimido[4,5-d][3,1]benzoxazepine is sourced from PubChem (CID 59754471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).