12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C14H10ClN5O — CID 53250552

IUPAC12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC(O)C3)c12
InChIInChI=1S/C14H10ClN5O/c15-10-3-18-14-12(13(10)20-5-8(21)6-20)9-1-7(2-16)17-4-11(9)19-14/h1,3-4,8,21H,5-6H2,(H,18,19)
InChIKeyBSZNJMNLPFTRML-UHFFFAOYSA-N
MW299.72 g/mol
LogP1.82
Rot. Bonds1

About 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 53250552) has the molecular formula C14H10ClN5O and a molecular weight of 299.72 g/mol. Its IUPAC name is 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID53250552
Molecular FormulaC14H10ClN5O
Molecular Weight299.72 g/mol
Exact Mass299.06
IUPAC Name12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC(O)C3)c12
InChIInChI=1S/C14H10ClN5O/c15-10-3-18-14-12(13(10)20-5-8(21)6-20)9-1-7(2-16)17-4-11(9)19-14/h1,3-4,8,21H,5-6H2,(H,18,19)
InChIKeyBSZNJMNLPFTRML-UHFFFAOYSA-N
XLogP1.82
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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Related Compounds

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3-(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)propanenitrile
CID 58395283
1-[6-[[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 67383552
12-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266453
4-(6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl)morpholine
CID 66556279
2-[4-[6-[[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 67383253
3-[4-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
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US10131675, Example 40
CID 122536159
US10421765, Example 77
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US10703751, Example 641 of WO2011086053
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12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53251990
12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53251991

Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 53250552) is 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC(O)C3)c12.
What is the InChIKey of 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is BSZNJMNLPFTRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O/c15-10-3-18-14-12(13(10)20-5-8(21)6-20)9-1-7(2-16)17-4-11(9)19-14/h1,3-4,8,21H,5-6H2,(H,18,19).
What are the key properties of 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 299.72 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 53250552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).