1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol

C24H23NO — CID 175262846

IUPAC1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol
SMILESOC1Cc2c(ccc3c2CCc2ccccc2-3)C(C2=NC=CCC=C2)C1
InChIInChI=1S/C24H23NO/c26-17-14-22-20-10-9-16-6-3-4-7-18(16)19(20)11-12-21(22)23(15-17)24-8-2-1-5-13-25-24/h2-8,11-13,17,23,26H,1,9-10,14-15H2
InChIKeyRMODASFKTNAQQZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.76
Rot. Bonds1

About 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol

1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol (PubChem CID 175262846) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol.

Molecular Properties

Compound Name1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol
PubChem CID175262846
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol
SMILESOC1Cc2c(ccc3c2CCc2ccccc2-3)C(C2=NC=CCC=C2)C1
InChIInChI=1S/C24H23NO/c26-17-14-22-20-10-9-16-6-3-4-7-18(16)19(20)11-12-21(22)23(15-17)24-8-2-1-5-13-25-24/h2-8,11-13,17,23,26H,1,9-10,14-15H2
InChIKeyRMODASFKTNAQQZ-UHFFFAOYSA-N
XLogP4.76
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol 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 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol?
The IUPAC name of 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol (CID 175262846) is 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol.
What is the SMILES notation for 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol?
The canonical SMILES for 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol is OC1Cc2c(ccc3c2CCc2ccccc2-3)C(C2=NC=CCC=C2)C1.
What is the InChIKey of 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol?
The InChIKey is RMODASFKTNAQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO/c26-17-14-22-20-10-9-16-6-3-4-7-18(16)19(20)11-12-21(22)23(15-17)24-8-2-1-5-13-25-24/h2-8,11-13,17,23,26H,1,9-10,14-15H2.
What are the key properties of 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol?
1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol has a molecular weight of 341.45 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol is sourced from PubChem (CID 175262846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).