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

C33H41FN8O7 — CID 154567575

IUPAC3-[(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
SMILESCc1ccc2oc(N3CCC(C(=O)N4CCCC(=O)NCCOc5ccc(F)cc5C(=O)N[C@@H](CCC(N)=O)C(=O)NCC4)CC3)nc2n1
InChIInChI=1S/C33H41FN8O7/c1-20-4-7-26-29(38-20)40-33(49-26)42-15-10-21(11-16-42)32(47)41-14-2-3-28(44)36-13-18-48-25-8-5-22(34)19-23(25)30(45)39-24(6-9-27(35)43)31(46)37-12-17-41/h4-5,7-8,19,21,24H,2-3,6,9-18H2,1H3,(H2,35,43)(H,36,44)(H,37,46)(H,39,45)/t24-/m0/s1
InChIKeyRPYSUNXVQUTWTQ-DEOSSOPVSA-N
MW680.74 g/mol
LogP1.18
Rot. Bonds5

About 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

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 (PubChem CID 154567575) has the molecular formula C33H41FN8O7 and a molecular weight of 680.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID154567575
Molecular FormulaC33H41FN8O7
Molecular Weight680.74 g/mol
Exact Mass680.31
IUPAC Name3-[(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
SMILESCc1ccc2oc(N3CCC(C(=O)N4CCCC(=O)NCCOc5ccc(F)cc5C(=O)N[C@@H](CCC(N)=O)C(=O)NCC4)CC3)nc2n1
InChIInChI=1S/C33H41FN8O7/c1-20-4-7-26-29(38-20)40-33(49-26)42-15-10-21(11-16-42)32(47)41-14-2-3-28(44)36-13-18-48-25-8-5-22(34)19-23(25)30(45)39-24(6-9-27(35)43)31(46)37-12-17-41/h4-5,7-8,19,21,24H,2-3,6,9-18H2,1H3,(H2,35,43)(H,36,44)(H,37,46)(H,39,45)/t24-/m0/s1
InChIKeyRPYSUNXVQUTWTQ-DEOSSOPVSA-N
XLogP1.18
TPSA202.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.74
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 155491863
[3-(hydroxymethyl)piperidin-1-yl]-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]methanone
CID 154565637
(13R)-18-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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 131947850
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
1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)-N-(2-oxoazepan-3-yl)piperidine-4-carboxamide
CID 154567726
[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 154823721
1-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carbonyl]piperidine-3-carbonitrile
CID 155914374
17-methyl-10-(5-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 154563633
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2oc(N3CCC(C(=O)N4CCCC(=O)NCCOc5ccc(F)cc5C(=O)N[C@@H](CCC(N)=O)C(=O)NCC4)CC3)nc2n1.
What is the InChIKey of 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?
The InChIKey is RPYSUNXVQUTWTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H41FN8O7/c1-20-4-7-26-29(38-20)40-33(49-26)42-15-10-21(11-16-42)32(47)41-14-2-3-28(44)36-13-18-48-25-8-5-22(34)19-23(25)30(45)39-24(6-9-27(35)43)31(46)37-12-17-41/h4-5,7-8,19,21,24H,2-3,6,9-18H2,1H3,(H2,35,43)(H,36,44)(H,37,46)(H,39,45)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.74 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154567575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).