(1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

About (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98453921) has the molecular formula C29H22Cl2N2O5 and a molecular weight of 549.41 g/mol. Its IUPAC name is (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name	(1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID	98453921
Molecular Formula	C29H22Cl2N2O5
Molecular Weight	549.41 g/mol
Exact Mass	548.09
IUPAC Name	(1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILES	COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)c1
InChI	InChI=1S/C29H22Cl2N2O5/c1-37-19-7-8-22(38-2)21(14-19)27(34)26-24-23(25-20-6-4-3-5-15(20)9-10-32(25)26)28(35)33(29(24)36)18-12-16(30)11-17(31)13-18/h3-14,23-26H,1-2H3/t23-,24-,25+,26-/m0/s1
InChIKey	DFJHDWFMYHBMBT-SSUZURRFSA-N
XLogP	5.41
TPSA	76.15 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.41
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98453921) is (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)c1.

What is the InChIKey of (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is DFJHDWFMYHBMBT-SSUZURRFSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5/c1-37-19-7-8-22(38-2)21(14-19)27(34)26-24-23(25-20-6-4-3-5-15(20)9-10-32(25)26)28(35)33(29(24)36)18-12-16(30)11-17(31)13-18/h3-14,23-26H,1-2H3/t23-,24-,25+,26-/m0/s1.

What are the key properties of (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 549.41 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).