1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one

C23H31Cl2N3O4 — CID 91118921

IUPAC1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one
SMILESCO[C@H]1COCC[C@H]1N(C)CCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C23H31Cl2N3O4/c1-26(20-8-14-32-16-21(20)31-2)10-11-28-13-12-27(9-7-23(28)30)22(29)6-4-17-3-5-18(24)19(25)15-17/h3-6,15,20-21H,7-14,16H2,1-2H3/t20-,21+/m1/s1
InChIKeyVHGOPZACKZWTSV-RTWAWAEBSA-N
MW484.42 g/mol
LogP2.80
Rot. Bonds7

About 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one (PubChem CID 91118921) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one
PubChem CID91118921
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Name1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one
SMILESCO[C@H]1COCC[C@H]1N(C)CCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C23H31Cl2N3O4/c1-26(20-8-14-32-16-21(20)31-2)10-11-28-13-12-27(9-7-23(28)30)22(29)6-4-17-3-5-18(24)19(25)15-17/h3-6,15,20-21H,7-14,16H2,1-2H3/t20-,21+/m1/s1
InChIKeyVHGOPZACKZWTSV-RTWAWAEBSA-N
XLogP2.80
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one
CID 77498754
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
ethyl 3-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]propanoate
CID 67074853
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 90884070
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498813
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-hydroxypiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67087261
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67074202
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498812
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498490
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-hydroxy-3-methylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 58232072
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(2-oxooxolan-3-yl)-1,4-diazepan-5-one
CID 67074246

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one (CID 91118921) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one is CO[C@H]1COCC[C@H]1N(C)CCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one?
The InChIKey is VHGOPZACKZWTSV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H31Cl2N3O4/c1-26(20-8-14-32-16-21(20)31-2)10-11-28-13-12-27(9-7-23(28)30)22(29)6-4-17-3-5-18(24)19(25)15-17/h3-6,15,20-21H,7-14,16H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one?
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one has a molecular weight of 484.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[2-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 91118921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).