8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C16H18N2O — CID 22720863

IUPAC8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESc1coc(-c2ccc3c(c2)N2CCNCCC2C3)c1
InChIInChI=1S/C16H18N2O/c1-2-16(19-9-1)13-4-3-12-10-14-5-6-17-7-8-18(14)15(12)11-13/h1-4,9,11,14,17H,5-8,10H2
InChIKeySAAQIQOEPCZQRA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.67
Rot. Bonds1

About 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720863) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720863
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESc1coc(-c2ccc3c(c2)N2CCNCCC2C3)c1
InChIInChI=1S/C16H18N2O/c1-2-16(19-9-1)13-4-3-12-10-14-5-6-17-7-8-18(14)15(12)11-13/h1-4,9,11,14,17H,5-8,10H2
InChIKeySAAQIQOEPCZQRA-UHFFFAOYSA-N
XLogP2.67
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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Related Compounds

8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720289
8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 166935669
8-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720565
8-(2,3,4-trifluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720937
8-(5-fluoro-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720499
8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720677
9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720368
9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720480
9-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720572
9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720830
9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720468
9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720698

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720863) is 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is c1coc(-c2ccc3c(c2)N2CCNCCC2C3)c1.
What is the InChIKey of 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is SAAQIQOEPCZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-16(19-9-1)13-4-3-12-10-14-5-6-17-7-8-18(14)15(12)11-13/h1-4,9,11,14,17H,5-8,10H2.
What are the key properties of 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 254.33 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).