1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C26H26N4O2 — CID 165115069

IUPAC1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cc2ccc3c(c2)Nc2nccc(-c4cncc(C)c4)c2CO3)C1
InChIInChI=1S/C26H26N4O2/c1-3-25(31)30-9-7-19(15-30)11-18-4-5-24-23(12-18)29-26-22(16-32-24)21(6-8-28-26)20-10-17(2)13-27-14-20/h3-6,8,10,12-14,19H,1,7,9,11,15-16H2,2H3,(H,28,29)
InChIKeyWNANYODMYVCZJJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.67
Rot. Bonds4

About 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 165115069) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID165115069
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cc2ccc3c(c2)Nc2nccc(-c4cncc(C)c4)c2CO3)C1
InChIInChI=1S/C26H26N4O2/c1-3-25(31)30-9-7-19(15-30)11-18-4-5-24-23(12-18)29-26-22(16-32-24)21(6-8-28-26)20-10-17(2)13-27-14-20/h3-6,8,10,12-14,19H,1,7,9,11,15-16H2,2H3,(H,28,29)
InChIKeyWNANYODMYVCZJJ-UHFFFAOYSA-N
XLogP4.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 165114250
1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 165115465
1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165114934
1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 165114913
1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545414
1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545790
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 166615057
tert-butyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidine-1-carboxylate
CID 147980397
1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545434
4-morpholin-4-yl-9-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine-3-carbonitrile
CID 165114773
N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide
CID 165114725
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 165115069) is 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cc2ccc3c(c2)Nc2nccc(-c4cncc(C)c4)c2CO3)C1.
What is the InChIKey of 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WNANYODMYVCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-3-25(31)30-9-7-19(15-30)11-18-4-5-24-23(12-18)29-26-22(16-32-24)21(6-8-28-26)20-10-17(2)13-27-14-20/h3-6,8,10,12-14,19H,1,7,9,11,15-16H2,2H3,(H,28,29).
What are the key properties of 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 426.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(5-methyl-3-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165115069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).