(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C29H18Cl2N2O3 — CID 26477901

IUPAC(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C29H18Cl2N2O3/c30-21-11-5-10-20(27(21)31)22-13-12-15(36-22)14-32-33-28(34)25-23-16-6-1-2-7-17(16)24(26(25)29(33)35)19-9-4-3-8-18(19)23/h1-14,23-26H/b32-14-/t23?,24?,25-,26-/m1/s1
InChIKeyKXVFZDOLQHTRMD-LYSBCLPMSA-N
MW513.38 g/mol
LogP6.48
Rot. Bonds3

About (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 26477901) has the molecular formula C29H18Cl2N2O3 and a molecular weight of 513.38 g/mol. Its IUPAC name is (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID26477901
Molecular FormulaC29H18Cl2N2O3
Molecular Weight513.38 g/mol
Exact Mass512.07
IUPAC Name(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C29H18Cl2N2O3/c30-21-11-5-10-20(27(21)31)22-13-12-15(36-22)14-32-33-28(34)25-23-16-6-1-2-7-17(16)24(26(25)29(33)35)19-9-4-3-8-18(19)23/h1-14,23-26H/b32-14-/t23?,24?,25-,26-/m1/s1
InChIKeyKXVFZDOLQHTRMD-LYSBCLPMSA-N
XLogP6.48
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

2-[5-[(Z)-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoic acid
CID 93478285
(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126093893
methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate
CID 124536940
17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71945086
(1R,2S,6R,7R)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412028
3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
CID 2929628
17-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 21370547
1-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5392571
(1R,2S,6R,7R,8S,10S)-4-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98079173
(1S,2R,6R,7S,8S,10R)-4-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714337
2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile
CID 100796803
2-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]isoindole-1,3-dione
CID 5437075

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 26477901) is (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is KXVFZDOLQHTRMD-LYSBCLPMSA-N. The full InChI is InChI=1S/C29H18Cl2N2O3/c30-21-11-5-10-20(27(21)31)22-13-12-15(36-22)14-32-33-28(34)25-23-16-6-1-2-7-17(16)24(26(25)29(33)35)19-9-4-3-8-18(19)23/h1-14,23-26H/b32-14-/t23?,24?,25-,26-/m1/s1.
What are the key properties of (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 513.38 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 26477901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).