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

C21H28FN3S — CID 51353736

IUPAC(1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C21H28FN3S/c1-23-20-24-17-13-16-14(12-19(17)26-20)11-18-15-5-2-3-6-21(15,16)7-10-25(18)9-4-8-22/h12-13,15,18H,2-11H2,1H3,(H,23,24)/t15-,18+,21+/m0/s1
InChIKeyYGQWFAZFHVPQCH-RRMPHLOHSA-N
MW373.54 g/mol
LogP4.76
Rot. Bonds4

About (1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-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-methyl-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 51353736) has the molecular formula C21H28FN3S and a molecular weight of 373.54 g/mol. Its IUPAC name is (1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-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-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51353736
Molecular FormulaC21H28FN3S
Molecular Weight373.54 g/mol
Exact Mass373.20
IUPAC Name(1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C21H28FN3S/c1-23-20-24-17-13-16-14(12-19(17)26-20)11-18-15-5-2-3-6-21(15,16)7-10-25(18)9-4-8-22/h12-13,15,18H,2-11H2,1H3,(H,23,24)/t15-,18+,21+/m0/s1
InChIKeyYGQWFAZFHVPQCH-RRMPHLOHSA-N
XLogP4.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-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-methyl-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-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51353736) is (1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-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-methyl-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-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.
What is the InChIKey of (1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-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 YGQWFAZFHVPQCH-RRMPHLOHSA-N. The full InChI is InChI=1S/C21H28FN3S/c1-23-20-24-17-13-16-14(12-19(17)26-20)11-18-15-5-2-3-6-21(15,16)7-10-25(18)9-4-8-22/h12-13,15,18H,2-11H2,1H3,(H,23,24)/t15-,18+,21+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(3-fluoropropyl)-N-methyl-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-methyl-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 373.54 g/mol, XLogP of 4.76, 4 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-methyl-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 51353736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).