N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride

C22H30Cl2FN3OS — CID 51353741

IUPACN-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride
SMILESCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.Cl.Cl
InChIInChI=1S/C22H28FN3OS.2ClH/c1-14(27)24-21-25-18-13-17-15(12-20(18)28-21)11-19-16-5-2-3-6-22(16,17)7-10-26(19)9-4-8-23;;/h12-13,16,19H,2-11H2,1H3,(H,24,25,27);2*1H/t16-,19+,22+;;/m0../s1
InChIKeyXXZXMGIJLRLIAG-NKKFOARRSA-N
MW474.47 g/mol
LogP5.52
Rot. Bonds4

About N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride

N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride (PubChem CID 51353741) has the molecular formula C22H30Cl2FN3OS and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride
PubChem CID51353741
Molecular FormulaC22H30Cl2FN3OS
Molecular Weight474.47 g/mol
Exact Mass473.15
IUPAC NameN-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride
SMILESCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.Cl.Cl
InChIInChI=1S/C22H28FN3OS.2ClH/c1-14(27)24-21-25-18-13-17-15(12-20(18)28-21)11-19-16-5-2-3-6-22(16,17)7-10-26(19)9-4-8-23;;/h12-13,16,19H,2-11H2,1H3,(H,24,25,27);2*1H/t16-,19+,22+;;/m0../s1
InChIKeyXXZXMGIJLRLIAG-NKKFOARRSA-N
XLogP5.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride?
The IUPAC name of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride (CID 51353741) is N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride is CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.Cl.Cl.
What is the InChIKey of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride?
The InChIKey is XXZXMGIJLRLIAG-NKKFOARRSA-N. The full InChI is InChI=1S/C22H28FN3OS.2ClH/c1-14(27)24-21-25-18-13-17-15(12-20(18)28-21)11-19-16-5-2-3-6-22(16,17)7-10-26(19)9-4-8-23;;/h12-13,16,19H,2-11H2,1H3,(H,24,25,27);2*1H/t16-,19+,22+;;/m0../s1.
What are the key properties of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride?
N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride has a molecular weight of 474.47 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide;dihydrochloride is sourced from PubChem (CID 51353741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).