(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

C22H24FN3O4 — CID 90231101

IUPAC(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
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CCF)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C22H24FN3O4/c23-4-6-26-5-3-21-11-17-13(7-15(19(24)28)20(29)25-17)10-22(21,30)18(26)8-12-1-2-14(27)9-16(12)21/h1-2,7,9,18,27,30H,3-6,8,10-11H2,(H2,24,28)(H,25,29)/t18-,21-,22-/m1/s1
InChIKeyNFHIRYCAWNCIJU-STZQEDGTSA-N
MW413.45 g/mol
LogP0.55
Rot. Bonds3

About (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

(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 (PubChem CID 90231101) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90231101
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(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
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CCF)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C22H24FN3O4/c23-4-6-26-5-3-21-11-17-13(7-15(19(24)28)20(29)25-17)10-22(21,30)18(26)8-12-1-2-14(27)9-16(12)21/h1-2,7,9,18,27,30H,3-6,8,10-11H2,(H2,24,28)(H,25,29)/t18-,21-,22-/m1/s1
InChIKeyNFHIRYCAWNCIJU-STZQEDGTSA-N
XLogP0.55
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826405
(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826412
(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826413
(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826426
(6R,6aS,11aR)-14-(cyclopropyl-methyl)-2,6a-dihydroxy-5,6,6a,7,10a,11-hexahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389026
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70217701
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70220132
(1R,10S,11R)-10-hydroxy-16-methoxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 90231274
(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 90231276
(1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 90246392
(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262260
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262261

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CCF)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.
What is the InChIKey of (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?
The InChIKey is NFHIRYCAWNCIJU-STZQEDGTSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-4-6-26-5-3-21-11-17-13(7-15(19(24)28)20(29)25-17)10-22(21,30)18(26)8-12-1-2-14(27)9-16(12)21/h1-2,7,9,18,27,30H,3-6,8,10-11H2,(H2,24,28)(H,25,29)/t18-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.45 g/mol, XLogP of 0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90231101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).