N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide

C24H23N5O3 — CID 165114725

IUPACN-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc3c(c2)Nc2nccc(N4CCOCC4)c2CO3)cn1
InChIInChI=1S/C24H23N5O3/c1-2-23(30)28-22-6-4-17(14-26-22)16-3-5-21-19(13-16)27-24-18(15-32-21)20(7-8-25-24)29-9-11-31-12-10-29/h2-8,13-14H,1,9-12,15H2,(H,25,27)(H,26,28,30)
InChIKeyQYMUGUHPRBONAY-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.74
Rot. Bonds4

About N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide

N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide (PubChem CID 165114725) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide
PubChem CID165114725
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC NameN-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc3c(c2)Nc2nccc(N4CCOCC4)c2CO3)cn1
InChIInChI=1S/C24H23N5O3/c1-2-23(30)28-22-6-4-17(14-26-22)16-3-5-21-19(13-16)27-24-18(15-32-21)20(7-8-25-24)29-9-11-31-12-10-29/h2-8,13-14H,1,9-12,15H2,(H,25,27)(H,26,28,30)
InChIKeyQYMUGUHPRBONAY-UHFFFAOYSA-N
XLogP3.74
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-morpholin-4-yl-9-[6-(prop-2-enoylamino)-3-pyridinyl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114815
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
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
9-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
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-[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
tert-butyl 9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrimidin-5-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114713
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
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-[(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
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide (CID 165114725) is N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc3c(c2)Nc2nccc(N4CCOCC4)c2CO3)cn1.
What is the InChIKey of N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide?
The InChIKey is QYMUGUHPRBONAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-23(30)28-22-6-4-17(14-26-22)16-3-5-21-19(13-16)27-24-18(15-32-21)20(7-8-25-24)29-9-11-31-12-10-29/h2-8,13-14H,1,9-12,15H2,(H,25,27)(H,26,28,30).
What are the key properties of N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide?
N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide has a molecular weight of 429.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 165114725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).