(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

C22H22FN3O4 — CID 126489859

IUPAC(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CCF)[C@H]4[C@]1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C22H22FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,19,27,30H,3-4,7-10H2,(H2,24,28)(H,25,29)/t19-,20?,21+,22-/m1/s1
InChIKeyFNWCQVBCXLWLLZ-JGVPYUGNSA-N
MW411.43 g/mol
LogP0.26
Rot. Bonds3

About (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (PubChem CID 126489859) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
PubChem CID126489859
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CCF)[C@H]4[C@]1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C22H22FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,19,27,30H,3-4,7-10H2,(H2,24,28)(H,25,29)/t19-,20?,21+,22-/m1/s1
InChIKeyFNWCQVBCXLWLLZ-JGVPYUGNSA-N
XLogP0.26
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-21-(2-fluoroethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 90231101
(1R,10S,11R)-12-(2-fluoroethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231120
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231336
12-(2-Fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 123293316
21-(2-Fluoroethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 123297570
12-(2-Fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide
CID 123435157
10,18-Dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 123975617
(10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489619
(1R,10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489858
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(morpholine-4-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231108
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (CID 126489859) is (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is NC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CCF)[C@H]4[C@]1(O)C2)c1ccc(O)cc13.
What is the InChIKey of (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The InChIKey is FNWCQVBCXLWLLZ-JGVPYUGNSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,19,27,30H,3-4,7-10H2,(H2,24,28)(H,25,29)/t19-,20?,21+,22-/m1/s1.
What are the key properties of (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is sourced from PubChem (CID 126489859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).