(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone

C51H74FN7O8 — CID 139554752

IUPAC(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(Cc3ccc(F)cc3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C51H74FN7O8/c1-29(2)22-39-48(63)56(11)33(9)51(66)67-34(10)45(60)53-40(23-30(3)4)49(64)57(12)43(25-32(7)8)46(61)55-41(24-31(5)6)50(65)58(13)44(47(62)54-39)26-36-28-59(42-17-15-14-16-38(36)42)27-35-18-20-37(52)21-19-35/h14-21,28-34,39-41,43-44H,22-27H2,1-13H3,(H,53,60)(H,54,62)(H,55,61)/t33-,34+,39-,40-,41-,43-,44-/m0/s1
InChIKeyFMLKWJSFCQQWJU-YHLFMCQZSA-N
MW932.19 g/mol
LogP5.46
Rot. Bonds12

About (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 139554752) has the molecular formula C51H74FN7O8 and a molecular weight of 932.19 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID139554752
Molecular FormulaC51H74FN7O8
Molecular Weight932.19 g/mol
Exact Mass931.56
IUPAC Name(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(Cc3ccc(F)cc3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C51H74FN7O8/c1-29(2)22-39-48(63)56(11)33(9)51(66)67-34(10)45(60)53-40(23-30(3)4)49(64)57(12)43(25-32(7)8)46(61)55-41(24-31(5)6)50(65)58(13)44(47(62)54-39)26-36-28-59(42-17-15-14-16-38(36)42)27-35-18-20-37(52)21-19-35/h14-21,28-34,39-41,43-44H,22-27H2,1-13H3,(H,53,60)(H,54,62)(H,55,61)/t33-,34+,39-,40-,41-,43-,44-/m0/s1
InChIKeyFMLKWJSFCQQWJU-YHLFMCQZSA-N
XLogP5.46
TPSA179.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.19
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 139554752) is (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(Cc3ccc(F)cc3)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is FMLKWJSFCQQWJU-YHLFMCQZSA-N. The full InChI is InChI=1S/C51H74FN7O8/c1-29(2)22-39-48(63)56(11)33(9)51(66)67-34(10)45(60)53-40(23-30(3)4)49(64)57(12)43(25-32(7)8)46(61)55-41(24-31(5)6)50(65)58(13)44(47(62)54-39)26-36-28-59(42-17-15-14-16-38(36)42)27-35-18-20-37(52)21-19-35/h14-21,28-34,39-41,43-44H,22-27H2,1-13H3,(H,53,60)(H,54,62)(H,55,61)/t33-,34+,39-,40-,41-,43-,44-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 932.19 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 139554752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).