(1R,12R,13R)-N-ethyl-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

C22H30FN3S — CID 51353744

IUPAC(1R,12R,13R)-N-ethyl-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
SMILESCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C22H30FN3S/c1-2-24-21-25-18-14-17-15(13-20(18)27-21)12-19-16-6-3-4-7-22(16,17)8-11-26(19)10-5-9-23/h13-14,16,19H,2-12H2,1H3,(H,24,25)/t16-,19+,22+/m0/s1
InChIKeyLOHZCUIHMWMCRJ-DKZVUGQWSA-N
MW387.57 g/mol
LogP5.15
Rot. Bonds5

About (1R,12R,13R)-N-ethyl-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)-N-ethyl-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 51353744) has the molecular formula C22H30FN3S and a molecular weight of 387.57 g/mol. Its IUPAC name is (1R,12R,13R)-N-ethyl-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)-N-ethyl-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 CID51353744
Molecular FormulaC22H30FN3S
Molecular Weight387.57 g/mol
Exact Mass387.21
IUPAC Name(1R,12R,13R)-N-ethyl-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
SMILESCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C22H30FN3S/c1-2-24-21-25-18-14-17-15(13-20(18)27-21)12-19-16-6-3-4-7-22(16,17)8-11-26(19)10-5-9-23/h13-14,16,19H,2-12H2,1H3,(H,24,25)/t16-,19+,22+/m0/s1
InChIKeyLOHZCUIHMWMCRJ-DKZVUGQWSA-N
XLogP5.15
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-N-ethyl-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)-N-ethyl-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)-N-ethyl-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 51353744) is (1R,12R,13R)-N-ethyl-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)-N-ethyl-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)-N-ethyl-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 CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.
What is the InChIKey of (1R,12R,13R)-N-ethyl-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 LOHZCUIHMWMCRJ-DKZVUGQWSA-N. The full InChI is InChI=1S/C22H30FN3S/c1-2-24-21-25-18-14-17-15(13-20(18)27-21)12-19-16-6-3-4-7-22(16,17)8-11-26(19)10-5-9-23/h13-14,16,19H,2-12H2,1H3,(H,24,25)/t16-,19+,22+/m0/s1.
What are the key properties of (1R,12R,13R)-N-ethyl-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)-N-ethyl-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 387.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-N-ethyl-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 51353744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).