(1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

C20H13BrClNO2 — CID 99723736

IUPAC(1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cccc(Br)c1)[C@H]1C=C(Cl)[C@H]2c2ccccc21
InChIInChI=1S/C20H13BrClNO2/c21-10-4-3-5-11(8-10)23-19(24)17-14-9-15(22)16(18(17)20(23)25)13-7-2-1-6-12(13)14/h1-9,14,16-18H/t14-,16+,17+,18-/m0/s1
InChIKeyMCKXPDXJJQJJHD-HPBDAGMYSA-N
MW414.69 g/mol
LogP4.57
Rot. Bonds1

About (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

(1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione (PubChem CID 99723736) has the molecular formula C20H13BrClNO2 and a molecular weight of 414.69 g/mol. Its IUPAC name is (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione.

Molecular Properties

Compound Name(1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
PubChem CID99723736
Molecular FormulaC20H13BrClNO2
Molecular Weight414.69 g/mol
Exact Mass412.98
IUPAC Name(1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cccc(Br)c1)[C@H]1C=C(Cl)[C@H]2c2ccccc21
InChIInChI=1S/C20H13BrClNO2/c21-10-4-3-5-11(8-10)23-19(24)17-14-9-15(22)16(18(17)20(23)25)13-7-2-1-6-12(13)14/h1-9,14,16-18H/t14-,16+,17+,18-/m0/s1
InChIKeyMCKXPDXJJQJJHD-HPBDAGMYSA-N
XLogP4.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione with MolForge

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Related Compounds

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CID 1102499
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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(3aR,4S,7S,7aR)-2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068442
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
(15S,19R)-17-(3-bromophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126377884
(15R,19S)-17-[4-[(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]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2912424
(1R,2S,6S,7R,8S,10S)-4-(3-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119759
(15R,19S)-17-(3-bromophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98425714
3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 3274083
(15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1040827

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The IUPAC name of (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione (CID 99723736) is (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione.
What is the SMILES notation for (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The canonical SMILES for (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione is O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Br)c1)[C@H]1C=C(Cl)[C@H]2c2ccccc21.
What is the InChIKey of (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The InChIKey is MCKXPDXJJQJJHD-HPBDAGMYSA-N. The full InChI is InChI=1S/C20H13BrClNO2/c21-10-4-3-5-11(8-10)23-19(24)17-14-9-15(22)16(18(17)20(23)25)13-7-2-1-6-12(13)14/h1-9,14,16-18H/t14-,16+,17+,18-/m0/s1.
What are the key properties of (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
(1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione has a molecular weight of 414.69 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,13R)-11-(3-bromophenyl)-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione is sourced from PubChem (CID 99723736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).