3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C43H50FN9O5 — CID 170727503

IUPAC3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCO[C@H](CN4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)C3)nc2)N1CC(C)(C)F
InChIInChI=1S/C43H50FN9O5/c1-25-14-32-30-6-4-5-7-33(30)47-38(32)39(53(25)24-43(2,3)44)27-17-45-42(46-18-27)50-12-13-57-29(22-50)21-49-10-11-51-28(20-49)23-58-36-16-31-26(15-35(36)51)19-52(41(31)56)34-8-9-37(54)48-40(34)55/h4-7,15-18,25,28-29,34,39,47H,8-14,19-24H2,1-3H3,(H,48,54,55)/t25-,28+,29-,34?,39-/m1/s1
InChIKeyWRXACWYBFQONAH-RGWXSXPOSA-N
MW791.93 g/mol
LogP3.59
Rot. Bonds7

About 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170727503) has the molecular formula C43H50FN9O5 and a molecular weight of 791.93 g/mol. Its IUPAC name is 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
PubChem CID170727503
Molecular FormulaC43H50FN9O5
Molecular Weight791.93 g/mol
Exact Mass791.39
IUPAC Name3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCO[C@H](CN4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)C3)nc2)N1CC(C)(C)F
InChIInChI=1S/C43H50FN9O5/c1-25-14-32-30-6-4-5-7-33(30)47-38(32)39(53(25)24-43(2,3)44)27-17-45-42(46-18-27)50-12-13-57-29(22-50)21-49-10-11-51-28(20-49)23-58-36-16-31-26(15-35(36)51)19-52(41(31)56)34-8-9-37(54)48-40(34)55/h4-7,15-18,25,28-29,34,39,47H,8-14,19-24H2,1-3H3,(H,48,54,55)/t25-,28+,29-,34?,39-/m1/s1
InChIKeyWRXACWYBFQONAH-RGWXSXPOSA-N
XLogP3.59
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170727503) is 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCO[C@H](CN4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)C3)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The InChIKey is WRXACWYBFQONAH-RGWXSXPOSA-N. The full InChI is InChI=1S/C43H50FN9O5/c1-25-14-32-30-6-4-5-7-33(30)47-38(32)39(53(25)24-43(2,3)44)27-17-45-42(46-18-27)50-12-13-57-29(22-50)21-49-10-11-51-28(20-49)23-58-36-16-31-26(15-35(36)51)19-52(41(31)56)34-8-9-37(54)48-40(34)55/h4-7,15-18,25,28-29,34,39,47H,8-14,19-24H2,1-3H3,(H,48,54,55)/t25-,28+,29-,34?,39-/m1/s1.
What are the key properties of 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 791.93 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-5-[[(2R)-4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).