5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C25H28N4O3 — CID 71221952

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC[C@@H]1CCCCC1n1c(=O)n(Cc2ccc3c(c2)OCCCO3)c2cnc3[nH]ccc3c21
InChIInChI=1S/C25H28N4O3/c1-16-5-2-3-6-19(16)29-23-18-9-10-26-24(18)27-14-20(23)28(25(29)30)15-17-7-8-21-22(13-17)32-12-4-11-31-21/h7-10,13-14,16,19H,2-6,11-12,15H2,1H3,(H,26,27)/t16-,19?/m1/s1
InChIKeyGZERZFRLCZZRTH-VTBWFHPJSA-N
MW432.52 g/mol
LogP4.64
Rot. Bonds3

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 71221952) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID71221952
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC[C@@H]1CCCCC1n1c(=O)n(Cc2ccc3c(c2)OCCCO3)c2cnc3[nH]ccc3c21
InChIInChI=1S/C25H28N4O3/c1-16-5-2-3-6-19(16)29-23-18-9-10-26-24(18)27-14-20(23)28(25(29)30)15-17-7-8-21-22(13-17)32-12-4-11-31-21/h7-10,13-14,16,19H,2-6,11-12,15H2,1H3,(H,26,27)/t16-,19?/m1/s1
InChIKeyGZERZFRLCZZRTH-VTBWFHPJSA-N
XLogP4.64
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one 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 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 71221952) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is C[C@@H]1CCCCC1n1c(=O)n(Cc2ccc3c(c2)OCCCO3)c2cnc3[nH]ccc3c21.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is GZERZFRLCZZRTH-VTBWFHPJSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-5-2-3-6-19(16)29-23-18-9-10-26-24(18)27-14-20(23)28(25(29)30)15-17-7-8-21-22(13-17)32-12-4-11-31-21/h7-10,13-14,16,19H,2-6,11-12,15H2,1H3,(H,26,27)/t16-,19?/m1/s1.
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 432.52 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 71221952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).