(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol

C26H23ClN2O2 — CID 160947631

IUPAC(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESO=C1C=C2NCC3C[C@@]23c2ccccc21.Oc1cc2c(c3ccccc13)[C@H](CCl)CN2
InChIInChI=1S/C13H12ClNO.C13H11NO/c14-6-8-7-15-11-5-12(16)9-3-1-2-4-10(9)13(8)11;15-11-5-12-13(6-8(13)7-14-12)10-4-2-1-3-9(10)11/h1-5,8,15-16H,6-7H2;1-5,8,14H,6-7H2/t8-;8?,13-/m11/s1
InChIKeySVICTHXITFQTFY-YIWWOHJFSA-N
MW430.94 g/mol
LogP4.92
Rot. Bonds1

About (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol

(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol (PubChem CID 160947631) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol.

Molecular Properties

Compound Name(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol
PubChem CID160947631
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESO=C1C=C2NCC3C[C@@]23c2ccccc21.Oc1cc2c(c3ccccc13)[C@H](CCl)CN2
InChIInChI=1S/C13H12ClNO.C13H11NO/c14-6-8-7-15-11-5-12(16)9-3-1-2-4-10(9)13(8)11;15-11-5-12-13(6-8(13)7-14-12)10-4-2-1-3-9(10)11/h1-5,8,15-16H,6-7H2;1-5,8,14H,6-7H2/t8-;8?,13-/m11/s1
InChIKeySVICTHXITFQTFY-YIWWOHJFSA-N
XLogP4.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol?
The IUPAC name of (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol (CID 160947631) is (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol.
What is the SMILES notation for (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol?
The canonical SMILES for (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol is O=C1C=C2NCC3C[C@@]23c2ccccc21.Oc1cc2c(c3ccccc13)[C@H](CCl)CN2.
What is the InChIKey of (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol?
The InChIKey is SVICTHXITFQTFY-YIWWOHJFSA-N. The full InChI is InChI=1S/C13H12ClNO.C13H11NO/c14-6-8-7-15-11-5-12(16)9-3-1-2-4-10(9)13(8)11;15-11-5-12-13(6-8(13)7-14-12)10-4-2-1-3-9(10)11/h1-5,8,15-16H,6-7H2;1-5,8,14H,6-7H2/t8-;8?,13-/m11/s1.
What are the key properties of (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol?
(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol has a molecular weight of 430.94 g/mol, XLogP of 4.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol is sourced from PubChem (CID 160947631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).