(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene

C18H18N2 — CID 11821505

IUPAC(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
SMILES[2H]C1[C@H]2c3ccccc3N[C@@H]1[C@]1([2H])CNc3ccccc3[C@H]21
InChIInChI=1S/C18H18N2/c1-4-8-16-11(5-1)13-9-17(20-16)14-10-19-15-7-3-2-6-12(15)18(13)14/h1-8,13-14,17-20H,9-10H2/t13-,14-,17-,18+/m0/s1/i9D,14D/t9?,13-,14-,17-,18+
InChIKeyCZKDOPWBRQDQQF-SFXULEMBSA-N
MW264.37 g/mol
LogP3.79
Rot. Bonds

About (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene

(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene (PubChem CID 11821505) has the molecular formula C18H18N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene.

Molecular Properties

Compound Name(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
PubChem CID11821505
Molecular FormulaC18H18N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
SMILES[2H]C1[C@H]2c3ccccc3N[C@@H]1[C@]1([2H])CNc3ccccc3[C@H]21
InChIInChI=1S/C18H18N2/c1-4-8-16-11(5-1)13-9-17(20-16)14-10-19-15-7-3-2-6-12(15)18(13)14/h1-8,13-14,17-20H,9-10H2/t13-,14-,17-,18+/m0/s1/i9D,14D/t9?,13-,14-,17-,18+
InChIKeyCZKDOPWBRQDQQF-SFXULEMBSA-N
XLogP3.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
The IUPAC name of (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene (CID 11821505) is (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene.
What is the SMILES notation for (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
The canonical SMILES for (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene is [2H]C1[C@H]2c3ccccc3N[C@@H]1[C@]1([2H])CNc3ccccc3[C@H]21.
What is the InChIKey of (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
The InChIKey is CZKDOPWBRQDQQF-SFXULEMBSA-N. The full InChI is InChI=1S/C18H18N2/c1-4-8-16-11(5-1)13-9-17(20-16)14-10-19-15-7-3-2-6-12(15)18(13)14/h1-8,13-14,17-20H,9-10H2/t13-,14-,17-,18+/m0/s1/i9D,14D/t9?,13-,14-,17-,18+.
What are the key properties of (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene has a molecular weight of 264.37 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene is sourced from PubChem (CID 11821505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).