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

C28H37N5O3 — CID 165115307

IUPAC8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
SMILESC=CC=O.CN1CC(N2CCC(c3ccc4c(c3)OCc3c(N5CCOCC5)ccnc3N4)CC2)C1
InChIInChI=1S/C25H33N5O2.C3H4O/c1-28-15-20(16-28)29-8-5-18(6-9-29)19-2-3-22-24(14-19)32-17-21-23(4-7-26-25(21)27-22)30-10-12-31-13-11-30;1-2-3-4/h2-4,7,14,18,20H,5-6,8-13,15-17H2,1H3,(H,26,27);2-3H,1H2
InChIKeyAVIVDHRPOSRXLY-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.42
Rot. Bonds4

About 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

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 (PubChem CID 165115307) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
PubChem CID165115307
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
SMILESC=CC=O.CN1CC(N2CCC(c3ccc4c(c3)OCc3c(N5CCOCC5)ccnc3N4)CC2)C1
InChIInChI=1S/C25H33N5O2.C3H4O/c1-28-15-20(16-28)29-8-5-18(6-9-29)19-2-3-22-24(14-19)32-17-21-23(4-7-26-25(21)27-22)30-10-12-31-13-11-30;1-2-3-4/h2-4,7,14,18,20H,5-6,8-13,15-17H2,1H3,(H,26,27);2-3H,1H2
InChIKeyAVIVDHRPOSRXLY-UHFFFAOYSA-N
XLogP3.42
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114352
12-methyl-7-morpholin-4-yl-14-[1-[(3R)-pyrrolidin-3-yl]piperidin-4-yl]-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 165115467
9-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
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-[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-[(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
7-chloro-9-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-piperidin-1-yl-6,11-dihydro-5H-pyrido[2,3-b][1]benzazepine
CID 165114241
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
tert-butyl 3-[3-(12-methyl-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)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 165114877
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=O.CN1CC(N2CCC(c3ccc4c(c3)OCc3c(N5CCOCC5)ccnc3N4)CC2)C1.
What is the InChIKey of 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?
The InChIKey is AVIVDHRPOSRXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.C3H4O/c1-28-15-20(16-28)29-8-5-18(6-9-29)19-2-3-22-24(14-19)32-17-21-23(4-7-26-25(21)27-22)30-10-12-31-13-11-30;1-2-3-4/h2-4,7,14,18,20H,5-6,8-13,15-17H2,1H3,(H,26,27);2-3H,1H2.
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165115307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).