3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide

C26H33FN6O5 — CID 154566194

IUPAC3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)c2cc(F)ccc2OCCNC(=O)CCCN(Cc2ccncc2)CCNC1=O
InChIInChI=1S/C26H33FN6O5/c27-19-3-5-22-20(16-19)25(36)32-21(4-6-23(28)34)26(37)31-11-14-33(17-18-7-9-29-10-8-18)13-1-2-24(35)30-12-15-38-22/h3,5,7-10,16,21H,1-2,4,6,11-15,17H2,(H2,28,34)(H,30,35)(H,31,37)(H,32,36)/t21-/m0/s1
InChIKeyFDRONMWXNKJLAH-NRFANRHFSA-N
MW528.59 g/mol
LogP0.49
Rot. Bonds5

About 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide

3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide (PubChem CID 154566194) has the molecular formula C26H33FN6O5 and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide.

Molecular Properties

Compound Name3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide
PubChem CID154566194
Molecular FormulaC26H33FN6O5
Molecular Weight528.59 g/mol
Exact Mass528.25
IUPAC Name3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)c2cc(F)ccc2OCCNC(=O)CCCN(Cc2ccncc2)CCNC1=O
InChIInChI=1S/C26H33FN6O5/c27-19-3-5-22-20(16-19)25(36)32-21(4-6-23(28)34)26(37)31-11-14-33(17-18-7-9-29-10-8-18)13-1-2-24(35)30-12-15-38-22/h3,5,7-10,16,21H,1-2,4,6,11-15,17H2,(H2,28,34)(H,30,35)(H,31,37)(H,32,36)/t21-/m0/s1
InChIKeyFDRONMWXNKJLAH-NRFANRHFSA-N
XLogP0.49
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide with MolForge

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Related Compounds

3-[(15S)-20-fluoro-10-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carbonyl]-6,14,17-trioxo-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide
CID 154567575
10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 154563355
(13R)-18-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131938500
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279
(13R)-8-fluoro-13-(2-methylpropyl)-18-(pyridine-2-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131896737
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 42516837
3-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 69202377
(13R)-18-(1-ethyl-2-oxopyridine-4-carbonyl)-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131947557
(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165420120
(13R)-8-fluoro-13-(2-methylpropyl)-18-(quinoxaline-2-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131949154
(7S,11S)-7-(hydroxymethyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080116

Frequently Asked Questions

What is the IUPAC name of 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide?
The IUPAC name of 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide (CID 154566194) is 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide.
What is the SMILES notation for 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide?
The canonical SMILES for 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide is NC(=O)CC[C@@H]1NC(=O)c2cc(F)ccc2OCCNC(=O)CCCN(Cc2ccncc2)CCNC1=O.
What is the InChIKey of 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide?
The InChIKey is FDRONMWXNKJLAH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33FN6O5/c27-19-3-5-22-20(16-19)25(36)32-21(4-6-23(28)34)26(37)31-11-14-33(17-18-7-9-29-10-8-18)13-1-2-24(35)30-12-15-38-22/h3,5,7-10,16,21H,1-2,4,6,11-15,17H2,(H2,28,34)(H,30,35)(H,31,37)(H,32,36)/t21-/m0/s1.
What are the key properties of 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide?
3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide has a molecular weight of 528.59 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15S)-20-fluoro-6,14,17-trioxo-10-(pyridin-4-ylmethyl)-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide is sourced from PubChem (CID 154566194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).