(16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene

C28H23N — CID 11153006

IUPAC(16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)C[C@H]1c3ccccc3-c3ccccc3CN1Cc1ccccc1-2
InChIInChI=1S/C28H23N/c1-4-12-23-20(9-1)17-28-27-16-8-7-15-26(27)25-14-6-3-11-22(25)19-29(28)18-21-10-2-5-13-24(21)23/h1-16,28H,17-19H2/t28-/m0/s1
InChIKeyKLGFLRJGBCQSQZ-NDEPHWFRSA-N
MW373.50 g/mol
LogP6.63
Rot. Bonds

About (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene

(16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene (PubChem CID 11153006) has the molecular formula C28H23N and a molecular weight of 373.50 g/mol. Its IUPAC name is (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene.

Molecular Properties

Compound Name(16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene
PubChem CID11153006
Molecular FormulaC28H23N
Molecular Weight373.50 g/mol
Exact Mass373.18
IUPAC Name(16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)C[C@H]1c3ccccc3-c3ccccc3CN1Cc1ccccc1-2
InChIInChI=1S/C28H23N/c1-4-12-23-20(9-1)17-28-27-16-8-7-15-26(27)25-14-6-3-11-22(25)19-29(28)18-21-10-2-5-13-24(21)23/h1-16,28H,17-19H2/t28-/m0/s1
InChIKeyKLGFLRJGBCQSQZ-NDEPHWFRSA-N
XLogP6.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene?
The IUPAC name of (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene (CID 11153006) is (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene.
What is the SMILES notation for (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene?
The canonical SMILES for (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene is c1ccc2c(c1)C[C@H]1c3ccccc3-c3ccccc3CN1Cc1ccccc1-2.
What is the InChIKey of (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene?
The InChIKey is KLGFLRJGBCQSQZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23N/c1-4-12-23-20(9-1)17-28-27-16-8-7-15-26(27)25-14-6-3-11-22(25)19-29(28)18-21-10-2-5-13-24(21)23/h1-16,28H,17-19H2/t28-/m0/s1.
What are the key properties of (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene?
(16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene has a molecular weight of 373.50 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-1-azahexacyclo[14.13.0.03,8.09,14.017,22.023,28]nonacosa-3,5,7,9,11,13,17,19,21,23,25,27-dodecaene is sourced from PubChem (CID 11153006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).