(1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one

C16H16ClN3O — CID 122233388

IUPAC(1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@](Cl)(N2)[C@@H]2CCCN12
InChIInChI=1S/C16H16ClN3O/c17-16-13-6-3-7-20(13)15(21)12(19-16)8-10-9-4-1-2-5-11(9)18-14(10)16/h1-2,4-5,12-13,18-19H,3,6-8H2/t12-,13-,16-/m0/s1
InChIKeyGQHFRSHXWAXAJR-XEZPLFJOSA-N
MW301.78 g/mol
LogP2.08
Rot. Bonds

About (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one

(1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one (PubChem CID 122233388) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one.

Molecular Properties

Compound Name(1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one
PubChem CID122233388
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name(1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@](Cl)(N2)[C@@H]2CCCN12
InChIInChI=1S/C16H16ClN3O/c17-16-13-6-3-7-20(13)15(21)12(19-16)8-10-9-4-1-2-5-11(9)18-14(10)16/h1-2,4-5,12-13,18-19H,3,6-8H2/t12-,13-,16-/m0/s1
InChIKeyGQHFRSHXWAXAJR-XEZPLFJOSA-N
XLogP2.08
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101351939
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Frequently Asked Questions

What is the IUPAC name of (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one?
The IUPAC name of (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one (CID 122233388) is (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one.
What is the SMILES notation for (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one?
The canonical SMILES for (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one is O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@](Cl)(N2)[C@@H]2CCCN12.
What is the InChIKey of (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one?
The InChIKey is GQHFRSHXWAXAJR-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-16-13-6-3-7-20(13)15(21)12(19-16)8-10-9-4-1-2-5-11(9)18-14(10)16/h1-2,4-5,12-13,18-19H,3,6-8H2/t12-,13-,16-/m0/s1.
What are the key properties of (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one?
(1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one has a molecular weight of 301.78 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,18S)-1-chloro-3,14,19-triazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8-tetraen-13-one is sourced from PubChem (CID 122233388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).