(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone

C17H19NO4 — CID 56819357

IUPAC(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1ccoc1)CC2
InChIInChI=1S/C17H19NO4/c1-20-15-9-12-3-6-18(17(19)14-5-8-22-11-14)7-4-13(12)10-16(15)21-2/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyLVVSCCHUHIWYRC-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.54
Rot. Bonds3

About (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone (PubChem CID 56819357) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
PubChem CID56819357
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1ccoc1)CC2
InChIInChI=1S/C17H19NO4/c1-20-15-9-12-3-6-18(17(19)14-5-8-22-11-14)7-4-13(12)10-16(15)21-2/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyLVVSCCHUHIWYRC-UHFFFAOYSA-N
XLogP2.54
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 32528733
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 32531189
(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 134142133
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
N-(2,5-dimethoxyphenyl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 72912569
4-bromo-N-[1-(furan-3-carbonyl)piperidin-4-yl]-3,5-dimethoxybenzamide
CID 38212968
2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
CID 119182562

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone?
The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone (CID 56819357) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone.
What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone?
The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1ccoc1)CC2.
What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone?
The InChIKey is LVVSCCHUHIWYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-20-15-9-12-3-6-18(17(19)14-5-8-22-11-14)7-4-13(12)10-16(15)21-2/h5,8-11H,3-4,6-7H2,1-2H3.
What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone?
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone has a molecular weight of 301.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone is sourced from PubChem (CID 56819357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).