7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C21H24N2O2 — CID 22720686

IUPAC7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOCc1cc(OC)ccc1-c1cccc2cc3n(c12)CCNCC3
InChIInChI=1S/C21H24N2O2/c1-24-14-16-13-18(25-2)6-7-19(16)20-5-3-4-15-12-17-8-9-22-10-11-23(17)21(15)20/h3-7,12-13,22H,8-11,14H2,1-2H3
InChIKeyMCIOBJHYSRIBAF-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.61
Rot. Bonds4

About 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720686) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720686
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOCc1cc(OC)ccc1-c1cccc2cc3n(c12)CCNCC3
InChIInChI=1S/C21H24N2O2/c1-24-14-16-13-18(25-2)6-7-19(16)20-5-3-4-15-12-17-8-9-22-10-11-23(17)21(15)20/h3-7,12-13,22H,8-11,14H2,1-2H3
InChIKeyMCIOBJHYSRIBAF-UHFFFAOYSA-N
XLogP3.61
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720686) is 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COCc1cc(OC)ccc1-c1cccc2cc3n(c12)CCNCC3.
What is the InChIKey of 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is MCIOBJHYSRIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-24-14-16-13-18(25-2)6-7-19(16)20-5-3-4-15-12-17-8-9-22-10-11-23(17)21(15)20/h3-7,12-13,22H,8-11,14H2,1-2H3.
What are the key properties of 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 336.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).