1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one

C26H26N2O2 — CID 135271248

IUPAC1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cc(O)cc4ccccc24)C3)C1
InChIInChI=1S/C26H26N2O2/c1-2-26(30)28-16-22(17-28)19-9-10-21-15-27(11-5-7-18(21)12-19)25-14-23(29)13-20-6-3-4-8-24(20)25/h2-4,6,8-10,12-14,22,29H,1,5,7,11,15-17H2
InChIKeyPPFCGRQXGAPBDB-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.61
Rot. Bonds3

About 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135271248) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135271248
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cc(O)cc4ccccc24)C3)C1
InChIInChI=1S/C26H26N2O2/c1-2-26(30)28-16-22(17-28)19-9-10-21-15-27(11-5-7-18(21)12-19)25-14-23(29)13-20-6-3-4-8-24(20)25/h2-4,6,8-10,12-14,22,29H,1,5,7,11,15-17H2
InChIKeyPPFCGRQXGAPBDB-UHFFFAOYSA-N
XLogP4.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163563152
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine
CID 145405064
1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
CID 134325855
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167010775
1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335747
2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal
CID 139578922
1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280404
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146517345
1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 134326727

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one (CID 135271248) is 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ccc3c(c2)CCCN(c2cc(O)cc4ccccc24)C3)C1.
What is the InChIKey of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is PPFCGRQXGAPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-26(30)28-16-22(17-28)19-9-10-21-15-27(11-5-7-18(21)12-19)25-14-23(29)13-20-6-3-4-8-24(20)25/h2-4,6,8-10,12-14,22,29H,1,5,7,11,15-17H2.
What are the key properties of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135271248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).