10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

C22H22N2O3 — CID 70783296

IUPAC10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESO=C(c1cn2c3c(cccc3c1=O)CC2)N1CCCCCC1c1ccco1
InChIInChI=1S/C22H22N2O3/c25-21-16-7-4-6-15-10-12-23(20(15)16)14-17(21)22(26)24-11-3-1-2-8-18(24)19-9-5-13-27-19/h4-7,9,13-14,18H,1-3,8,10-12H2
InChIKeyNFLAXFDFMUUYCT-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.91
Rot. Bonds2

About 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (PubChem CID 70783296) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
PubChem CID70783296
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESO=C(c1cn2c3c(cccc3c1=O)CC2)N1CCCCCC1c1ccco1
InChIInChI=1S/C22H22N2O3/c25-21-16-7-4-6-15-10-12-23(20(15)16)14-17(21)22(26)24-11-3-1-2-8-18(24)19-9-5-13-27-19/h4-7,9,13-14,18H,1-3,8,10-12H2
InChIKeyNFLAXFDFMUUYCT-UHFFFAOYSA-N
XLogP3.91
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
10-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 100769427
[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97126729
5-[(2S)-2-(furan-2-yl)azepane-1-carbonyl]-1H-pyrazin-2-one
CID 97210433
(6-chloropyrazin-2-yl)-[2-(furan-2-yl)azepan-1-yl]methanone
CID 102562615
4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 124701060
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 70751382
5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119136063
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
(2-chloro-4,5-difluorophenyl)-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 20895629

Frequently Asked Questions

What is the IUPAC name of 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The IUPAC name of 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (CID 70783296) is 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.
What is the SMILES notation for 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The canonical SMILES for 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCCCCC1c1ccco1.
What is the InChIKey of 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The InChIKey is NFLAXFDFMUUYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-21-16-7-4-6-15-10-12-23(20(15)16)14-17(21)22(26)24-11-3-1-2-8-18(24)19-9-5-13-27-19/h4-7,9,13-14,18H,1-3,8,10-12H2.
What are the key properties of 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one has a molecular weight of 362.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 70783296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).