(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone

C39H55FN7O5+ — CID 142307296

IUPAC(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCC2=CN(CCCCCCCCNC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@H]3CCCN3C1=O)N[NH2+]2
InChIInChI=1S/C39H54FN7O5/c1-27(2)22-32-38(50)47-21-13-16-33(47)39(51)45(3)34(23-28-14-9-8-10-15-28)37(49)41-19-11-6-4-5-7-12-20-46-25-30(43-44-46)26-52-35-18-17-29(40)24-31(35)36(48)42-32/h8-10,14-15,17-18,24-25,27,32-34,43-44H,4-7,11-13,16,19-23,26H2,1-3H3,(H,41,49)(H,42,48)/p+1/t32-,33-,34+/m1/s1
InChIKeyKADBTLZRLXGZKL-SXLOSVNLSA-O
MW720.91 g/mol
LogP3.02
Rot. Bonds4

About (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone

(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone (PubChem CID 142307296) has the molecular formula C39H55FN7O5+ and a molecular weight of 720.91 g/mol. Its IUPAC name is (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone
PubChem CID142307296
Molecular FormulaC39H55FN7O5+
Molecular Weight720.91 g/mol
Exact Mass720.42
IUPAC Name(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCC2=CN(CCCCCCCCNC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@H]3CCCN3C1=O)N[NH2+]2
InChIInChI=1S/C39H54FN7O5/c1-27(2)22-32-38(50)47-21-13-16-33(47)39(51)45(3)34(23-28-14-9-8-10-15-28)37(49)41-19-11-6-4-5-7-12-20-46-25-30(43-44-46)26-52-35-18-17-29(40)24-31(35)36(48)42-32/h8-10,14-15,17-18,24-25,27,32-34,43-44H,4-7,11-13,16,19-23,26H2,1-3H3,(H,41,49)(H,42,48)/p+1/t32-,33-,34+/m1/s1
InChIKeyKADBTLZRLXGZKL-SXLOSVNLSA-O
XLogP3.02
TPSA139.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.91
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone with MolForge

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Related Compounds

(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 142307246
(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 142307279
(19R,25R,28S)-28-benzyl-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 134353687
4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile
CID 134353801
(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 71591638
(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone
CID 134353548
(3S,6S,9S,12S,18S,21S)-6,9,12-tribenzyl-10,15,15,19-tetramethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 11480010
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 102263386
(19R,25R,28S)-27-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[30.3.1.15,8.011,16.021,25]heptatriaconta-1(35),6,8(37),11,13,15,32(36),33-octaene-17,20,26,29-tetrone
CID 134353870
(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
CID 177446429
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996

Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone?
The IUPAC name of (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone (CID 142307296) is (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone.
What is the SMILES notation for (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone?
The canonical SMILES for (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCC2=CN(CCCCCCCCNC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@H]3CCCN3C1=O)N[NH2+]2.
What is the InChIKey of (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone?
The InChIKey is KADBTLZRLXGZKL-SXLOSVNLSA-O. The full InChI is InChI=1S/C39H54FN7O5/c1-27(2)22-32-38(50)47-21-13-16-33(47)39(51)45(3)34(23-28-14-9-8-10-15-28)37(49)41-19-11-6-4-5-7-12-20-46-25-30(43-44-46)26-52-35-18-17-29(40)24-31(35)36(48)42-32/h8-10,14-15,17-18,24-25,27,32-34,43-44H,4-7,11-13,16,19-23,26H2,1-3H3,(H,41,49)(H,42,48)/p+1/t32-,33-,34+/m1/s1.
What are the key properties of (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone?
(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone has a molecular weight of 720.91 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone is sourced from PubChem (CID 142307296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).