4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

C28H33N5O3 — CID 71599672

IUPAC4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN(CCN2CCOCC2)Cc2cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc2N1
InChIInChI=1S/C28H33N5O3/c34-26-21-32(13-12-31-14-16-36-17-15-31)20-25-18-22(19-29-28(25)30-26)6-7-27(35)33-10-8-24(9-11-33)23-4-2-1-3-5-23/h1-8,18-19H,9-17,20-21H2,(H,29,30,34)/b7-6+
InChIKeyWPFUKNQPTQTAEQ-VOTSOKGWSA-N
MW487.60 g/mol
LogP2.50
Rot. Bonds6

About 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 71599672) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
PubChem CID71599672
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN(CCN2CCOCC2)Cc2cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc2N1
InChIInChI=1S/C28H33N5O3/c34-26-21-32(13-12-31-14-16-36-17-15-31)20-25-18-22(19-29-28(25)30-26)6-7-27(35)33-10-8-24(9-11-33)23-4-2-1-3-5-23/h1-8,18-19H,9-17,20-21H2,(H,29,30,34)/b7-6+
InChIKeyWPFUKNQPTQTAEQ-VOTSOKGWSA-N
XLogP2.50
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one (CID 71599672) is 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one is O=C1CN(CCN2CCOCC2)Cc2cc(/C=C/C(=O)N3CC=C(c4ccccc4)CC3)cnc2N1.
What is the InChIKey of 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The InChIKey is WPFUKNQPTQTAEQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H33N5O3/c34-26-21-32(13-12-31-14-16-36-17-15-31)20-25-18-22(19-29-28(25)30-26)6-7-27(35)33-10-8-24(9-11-33)23-4-2-1-3-5-23/h1-8,18-19H,9-17,20-21H2,(H,29,30,34)/b7-6+.
What are the key properties of 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 487.60 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 71599672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).