(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one

C16H17ClN4O — CID 163658872

IUPAC(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one
SMILESCN1C(=O)[C@@]23CC[C@@]1(CN(c1cc(Cl)cc4[nH]ncc14)C2)C3
InChIInChI=1S/C16H17ClN4O/c1-20-14(22)15-2-3-16(20,7-15)9-21(8-15)13-5-10(17)4-12-11(13)6-18-19-12/h4-6H,2-3,7-9H2,1H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyISQRQPZTDBRFJI-CVEARBPZSA-N
MW316.79 g/mol
LogP2.42
Rot. Bonds1

About (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one

(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one (PubChem CID 163658872) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one
PubChem CID163658872
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one
SMILESCN1C(=O)[C@@]23CC[C@@]1(CN(c1cc(Cl)cc4[nH]ncc14)C2)C3
InChIInChI=1S/C16H17ClN4O/c1-20-14(22)15-2-3-16(20,7-15)9-21(8-15)13-5-10(17)4-12-11(13)6-18-19-12/h4-6H,2-3,7-9H2,1H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyISQRQPZTDBRFJI-CVEARBPZSA-N
XLogP2.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one?
The IUPAC name of (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one (CID 163658872) is (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one.
What is the SMILES notation for (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one?
The canonical SMILES for (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one is CN1C(=O)[C@@]23CC[C@@]1(CN(c1cc(Cl)cc4[nH]ncc14)C2)C3.
What is the InChIKey of (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one?
The InChIKey is ISQRQPZTDBRFJI-CVEARBPZSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-20-14(22)15-2-3-16(20,7-15)9-21(8-15)13-5-10(17)4-12-11(13)6-18-19-12/h4-6H,2-3,7-9H2,1H3,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one?
(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one has a molecular weight of 316.79 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-methyl-3,6-diazatricyclo[3.2.2.11,5]decan-7-one is sourced from PubChem (CID 163658872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).