(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-amine

C20H26FN3S — CID 51356293

IUPAC(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-amine
SMILESNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C20H26FN3S/c21-7-3-8-24-9-6-20-5-2-1-4-14(20)17(24)10-13-11-18-16(12-15(13)20)23-19(22)25-18/h11-12,14,17H,1-10H2,(H2,22,23)/t14-,17+,20+/m0/s1
InChIKeyHOQOWBZOEYYDGE-JNAXZKDPSA-N
MW359.51 g/mol
LogP4.30
Rot. Bonds3

About (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-amine

(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-amine (PubChem CID 51356293) has the molecular formula C20H26FN3S and a molecular weight of 359.51 g/mol. Its IUPAC name is (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-amine.

Molecular Properties

Compound Name(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-amine
PubChem CID51356293
Molecular FormulaC20H26FN3S
Molecular Weight359.51 g/mol
Exact Mass359.18
IUPAC Name(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-amine
SMILESNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C20H26FN3S/c21-7-3-8-24-9-6-20-5-2-1-4-14(20)17(24)10-13-11-18-16(12-15(13)20)23-19(22)25-18/h11-12,14,17H,1-10H2,(H2,22,23)/t14-,17+,20+/m0/s1
InChIKeyHOQOWBZOEYYDGE-JNAXZKDPSA-N
XLogP4.30
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-amine?
The IUPAC name of (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-amine (CID 51356293) is (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-amine.
What is the SMILES notation for (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-amine?
The canonical SMILES for (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-amine is Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.
What is the InChIKey of (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-amine?
The InChIKey is HOQOWBZOEYYDGE-JNAXZKDPSA-N. The full InChI is InChI=1S/C20H26FN3S/c21-7-3-8-24-9-6-20-5-2-1-4-14(20)17(24)10-13-11-18-16(12-15(13)20)23-19(22)25-18/h11-12,14,17H,1-10H2,(H2,22,23)/t14-,17+,20+/m0/s1.
What are the key properties of (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-amine?
(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-amine has a molecular weight of 359.51 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-amine is sourced from PubChem (CID 51356293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).