2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one

C18H23NO4 — CID 166938161

IUPAC2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one
SMILESC=C(OC)C(=O)[C@@H]1CN(CCC)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C18H23NO4/c1-4-6-19-7-5-13-8-16-17(23-11-22-16)9-14(13)15(10-19)18(20)12(2)21-3/h8-9,15H,2,4-7,10-11H2,1,3H3/t15-/m1/s1
InChIKeyMTCVDUFPKGFUPO-OAHLLOKOSA-N
MW317.39 g/mol
LogP2.50
Rot. Bonds5

About 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one

2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one (PubChem CID 166938161) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one
PubChem CID166938161
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one
SMILESC=C(OC)C(=O)[C@@H]1CN(CCC)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C18H23NO4/c1-4-6-19-7-5-13-8-16-17(23-11-22-16)9-14(13)15(10-19)18(20)12(2)21-3/h8-9,15H,2,4-7,10-11H2,1,3H3/t15-/m1/s1
InChIKeyMTCVDUFPKGFUPO-OAHLLOKOSA-N
XLogP2.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one?
The IUPAC name of 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one (CID 166938161) is 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one?
The canonical SMILES for 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one is C=C(OC)C(=O)[C@@H]1CN(CCC)CCc2cc3c(cc21)OCO3.
What is the InChIKey of 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one?
The InChIKey is MTCVDUFPKGFUPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-6-19-7-5-13-8-16-17(23-11-22-16)9-14(13)15(10-19)18(20)12(2)21-3/h8-9,15H,2,4-7,10-11H2,1,3H3/t15-/m1/s1.
What are the key properties of 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one?
2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one has a molecular weight of 317.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 166938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).