(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one

C33H34FN3O4 — CID 167028232

IUPAC(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one
SMILESO=C1C2=C(OCc3ccccc3)C(O)C=CN2N2CN1CCCCCCOc1c(F)cccc1[C@H]2c1ccccc1
InChIInChI=1S/C33H34FN3O4/c34-27-17-11-16-26-29(25-14-7-4-8-15-25)37-23-35(19-9-1-2-10-21-40-31(26)27)33(39)30-32(28(38)18-20-36(30)37)41-22-24-12-5-3-6-13-24/h3-8,11-18,20,28-29,38H,1-2,9-10,19,21-23H2/t28?,29-/m1/s1
InChIKeyFMIHENOXIMFODL-YPJJGMIRSA-N
MW555.65 g/mol
LogP5.50
Rot. Bonds4

About (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one

(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one (PubChem CID 167028232) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one.

Molecular Properties

Compound Name(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one
PubChem CID167028232
Molecular FormulaC33H34FN3O4
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC Name(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one
SMILESO=C1C2=C(OCc3ccccc3)C(O)C=CN2N2CN1CCCCCCOc1c(F)cccc1[C@H]2c1ccccc1
InChIInChI=1S/C33H34FN3O4/c34-27-17-11-16-26-29(25-14-7-4-8-15-25)37-23-35(19-9-1-2-10-21-40-31(26)27)33(39)30-32(28(38)18-20-36(30)37)41-22-24-12-5-3-6-13-24/h3-8,11-18,20,28-29,38H,1-2,9-10,19,21-23H2/t28?,29-/m1/s1
InChIKeyFMIHENOXIMFODL-YPJJGMIRSA-N
XLogP5.50
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one with MolForge

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Related Compounds

(2R,12E)-19,20-dihydroxy-2-phenyl-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3,5,7,12,18,21-hexaen-17-one
CID 167283427
7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
CID 164741417
(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-12-hydroxy-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
CID 138482296
(2S)-2-(2-cyclopropylphenyl)-6,7-difluoro-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 147125696
(2R)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 152934986
(16E,21Z)-13-methyl-2-phenyl-17-phenylmethoxy-19-oxa-1,14,23-triazatetracyclo[12.9.1.03,8.016,23]tetracosa-3,5,7,16,21-pentaen-15-one
CID 167283055
(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 148855112
(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
CID 164741366
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
CID 164741391
12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 166862533
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848

Frequently Asked Questions

What is the IUPAC name of (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one?
The IUPAC name of (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one (CID 167028232) is (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one.
What is the SMILES notation for (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one?
The canonical SMILES for (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one is O=C1C2=C(OCc3ccccc3)C(O)C=CN2N2CN1CCCCCCOc1c(F)cccc1[C@H]2c1ccccc1.
What is the InChIKey of (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one?
The InChIKey is FMIHENOXIMFODL-YPJJGMIRSA-N. The full InChI is InChI=1S/C33H34FN3O4/c34-27-17-11-16-26-29(25-14-7-4-8-15-25)37-23-35(19-9-1-2-10-21-40-31(26)27)33(39)30-32(28(38)18-20-36(30)37)41-22-24-12-5-3-6-13-24/h3-8,11-18,20,28-29,38H,1-2,9-10,19,21-23H2/t28?,29-/m1/s1.
What are the key properties of (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one?
(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one has a molecular weight of 555.65 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one is sourced from PubChem (CID 167028232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).