(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione

C38H52FN7O5 — CID 142307318

IUPAC(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2noc(n2)CCCCCCCCNC[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C38H52FN7O5/c1-26(2)20-31-37(48)46-19-11-13-32(46)38(49)45(3)29(21-27-12-10-18-40-23-27)24-41-17-9-7-5-4-6-8-14-35-43-34(44-51-35)25-50-33-22-28(39)15-16-30(33)36(47)42-31/h10,12,15-16,18,22-23,26,29,31-32,41H,4-9,11,13-14,17,19-21,24-25H2,1-3H3,(H,42,47)/t29-,31+,32+/m0/s1
InChIKeyWYPMQBAOFVHCNK-JIZBBPSKSA-N
MW705.88 g/mol
LogP4.87
Rot. Bonds4

About (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione

(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione (PubChem CID 142307318) has the molecular formula C38H52FN7O5 and a molecular weight of 705.88 g/mol. Its IUPAC name is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione.

Molecular Properties

Compound Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione
PubChem CID142307318
Molecular FormulaC38H52FN7O5
Molecular Weight705.88 g/mol
Exact Mass705.40
IUPAC Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2noc(n2)CCCCCCCCNC[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C38H52FN7O5/c1-26(2)20-31-37(48)46-19-11-13-32(46)38(49)45(3)29(21-27-12-10-18-40-23-27)24-41-17-9-7-5-4-6-8-14-35-43-34(44-51-35)25-50-33-22-28(39)15-16-30(33)36(47)42-31/h10,12,15-16,18,22-23,26,29,31-32,41H,4-9,11,13-14,17,19-21,24-25H2,1-3H3,(H,42,47)/t29-,31+,32+/m0/s1
InChIKeyWYPMQBAOFVHCNK-JIZBBPSKSA-N
XLogP4.87
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.88
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione with MolForge

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Related Compounds

N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 44373706
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 44373847
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373884
N-[(R)-2-(4-{3-[4-(5-Cyclopentylmethyl-[1,2,4]oxadiazol-3-yl)-3-fluoro-phenoxy]-propyl}-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-2-(1,6-dihydro-pyridin-3-yl)-acetamide
CID 44374378
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373843
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(2-phenylethyl)acetamide
CID 75527040
(4S)-4-[[4-methyl-6-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
CID 127036425
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]pyridine-3-carboxamide
CID 68444749
N-methyl-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide
CID 68688711
5-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylmethoxypropan-2-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90204028
[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
CID 117872472
[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
CID 134611802

Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione?
The IUPAC name of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione (CID 142307318) is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione.
What is the SMILES notation for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione?
The canonical SMILES for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2noc(n2)CCCCCCCCNC[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione?
The InChIKey is WYPMQBAOFVHCNK-JIZBBPSKSA-N. The full InChI is InChI=1S/C38H52FN7O5/c1-26(2)20-31-37(48)46-19-11-13-32(46)38(49)45(3)29(21-27-12-10-18-40-23-27)24-41-17-9-7-5-4-6-8-14-35-43-34(44-51-35)25-50-33-22-28(39)15-16-30(33)36(47)42-31/h10,12,15-16,18,22-23,26,29,31-32,41H,4-9,11,13-14,17,19-21,24-25H2,1-3H3,(H,42,47)/t29-,31+,32+/m0/s1.
What are the key properties of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione?
(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione has a molecular weight of 705.88 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3,33-dioxa-11,14,20,23,34,35-hexazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(34),4(9),5,7,32(35)-pentaene-10,13,19-trione is sourced from PubChem (CID 142307318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).