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

C23H32FN3S — CID 51353738

IUPAC(1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C23H32FN3S/c1-2-10-25-22-26-19-15-18-16(14-21(19)28-22)13-20-17-6-3-4-7-23(17,18)8-12-27(20)11-5-9-24/h14-15,17,20H,2-13H2,1H3,(H,25,26)/t17-,20+,23+/m0/s1
InChIKeyQXVVBMMIVRLWQN-XTQVGHSUSA-N
MW401.60 g/mol
LogP5.54
Rot. Bonds6

About (1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-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)-N-propyl-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 51353738) has the molecular formula C23H32FN3S and a molecular weight of 401.60 g/mol. Its IUPAC name is (1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-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)-N-propyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51353738
Molecular FormulaC23H32FN3S
Molecular Weight401.60 g/mol
Exact Mass401.23
IUPAC Name(1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C23H32FN3S/c1-2-10-25-22-26-19-15-18-16(14-21(19)28-22)13-20-17-6-3-4-7-23(17,18)8-12-27(20)11-5-9-24/h14-15,17,20H,2-13H2,1H3,(H,25,26)/t17-,20+,23+/m0/s1
InChIKeyQXVVBMMIVRLWQN-XTQVGHSUSA-N
XLogP5.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-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)-N-propyl-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)-N-propyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51353738) is (1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-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)-N-propyl-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)-N-propyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.
What is the InChIKey of (1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-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 QXVVBMMIVRLWQN-XTQVGHSUSA-N. The full InChI is InChI=1S/C23H32FN3S/c1-2-10-25-22-26-19-15-18-16(14-21(19)28-22)13-20-17-6-3-4-7-23(17,18)8-12-27(20)11-5-9-24/h14-15,17,20H,2-13H2,1H3,(H,25,26)/t17-,20+,23+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(3-fluoropropyl)-N-propyl-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)-N-propyl-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 401.60 g/mol, XLogP of 5.54, 6 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)-N-propyl-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 51353738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).