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

C23H26N4O3 — CID 165115465

IUPAC1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccc3c(c2)OCc2c(N4CCOCC4)ccnc2N3)C1
InChIInChI=1S/C23H26N4O3/c1-2-22(28)27-8-6-17(14-27)16-3-4-19-21(13-16)30-15-18-20(5-7-24-23(18)25-19)26-9-11-29-12-10-26/h2-5,7,13,17H,1,6,8-12,14-15H2,(H,24,25)
InChIKeySGDIYFNVRCYJMK-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.06
Rot. Bonds3

About 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

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 (PubChem CID 165115465) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID165115465
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccc3c(c2)OCc2c(N4CCOCC4)ccnc2N3)C1
InChIInChI=1S/C23H26N4O3/c1-2-22(28)27-8-6-17(14-27)16-3-4-19-21(13-16)30-15-18-20(5-7-24-23(18)25-19)26-9-11-29-12-10-26/h2-5,7,13,17H,1,6,8-12,14-15H2,(H,24,25)
InChIKeySGDIYFNVRCYJMK-UHFFFAOYSA-N
XLogP3.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
CID 165115307
1-[3-[3-(12-cyclopropyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165115045
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
9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114352
1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165115098
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
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
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-[4-[3-[7-(1,4-azaphosphinan-1-yl)-12-methyl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165114900
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-[(3R)-3-[4-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(c2ccc3c(c2)OCc2c(N4CCOCC4)ccnc2N3)C1.
What is the InChIKey of 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?
The InChIKey is SGDIYFNVRCYJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-22(28)27-8-6-17(14-27)16-3-4-19-21(13-16)30-15-18-20(5-7-24-23(18)25-19)26-9-11-29-12-10-26/h2-5,7,13,17H,1,6,8-12,14-15H2,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 406.49 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).