(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione

C17H21ClN2O2 — CID 146482262

IUPAC(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
SMILESO=C1/C=C/[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCCCN1
InChIInChI=1S/C17H21ClN2O2/c18-14-7-5-13(6-8-14)12-15-9-10-16(21)19-11-3-1-2-4-17(22)20-15/h5-10,15H,1-4,11-12H2,(H,19,21)(H,20,22)/b10-9+/t15-/m1/s1
InChIKeyUDSLBCKPXSHYAT-BOLDSZDNSA-N
MW320.82 g/mol
LogP2.61
Rot. Bonds2

About (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione

(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione (PubChem CID 146482262) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione.

Molecular Properties

Compound Name(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
PubChem CID146482262
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
SMILESO=C1/C=C/[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCCCN1
InChIInChI=1S/C17H21ClN2O2/c18-14-7-5-13(6-8-14)12-15-9-10-16(21)19-11-3-1-2-4-17(22)20-15/h5-10,15H,1-4,11-12H2,(H,19,21)(H,20,22)/b10-9+/t15-/m1/s1
InChIKeyUDSLBCKPXSHYAT-BOLDSZDNSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The IUPAC name of (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione (CID 146482262) is (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione.
What is the SMILES notation for (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The canonical SMILES for (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione is O=C1/C=C/[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCCCN1.
What is the InChIKey of (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The InChIKey is UDSLBCKPXSHYAT-BOLDSZDNSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c18-14-7-5-13(6-8-14)12-15-9-10-16(21)19-11-3-1-2-4-17(22)20-15/h5-10,15H,1-4,11-12H2,(H,19,21)(H,20,22)/b10-9+/t15-/m1/s1.
What are the key properties of (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione has a molecular weight of 320.82 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione is sourced from PubChem (CID 146482262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).