(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H43FN4O4 — CID 11421532

IUPAC(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(F)cc2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C31H43FN4O4/c1-20(2)18-26-29(37)34-15-7-9-23-8-5-6-10-27(23)40-17-16-33-25(19-22-11-13-24(32)14-12-22)30(38)36-28(21(3)4)31(39)35-26/h5-6,8,10-14,20-21,25-26,28,33H,7,9,15-19H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26+,28-/m1/s1
InChIKeyQWOCZDFDVWGTTN-FULLSBAXSA-N
MW554.71 g/mol
LogP3.14
Rot. Bonds5

About (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11421532) has the molecular formula C31H43FN4O4 and a molecular weight of 554.71 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11421532
Molecular FormulaC31H43FN4O4
Molecular Weight554.71 g/mol
Exact Mass554.33
IUPAC Name(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(F)cc2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C31H43FN4O4/c1-20(2)18-26-29(37)34-15-7-9-23-8-5-6-10-27(23)40-17-16-33-25(19-22-11-13-24(32)14-12-22)30(38)36-28(21(3)4)31(39)35-26/h5-6,8,10-14,20-21,25-26,28,33H,7,9,15-19H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26+,28-/m1/s1
InChIKeyQWOCZDFDVWGTTN-FULLSBAXSA-N
XLogP3.14
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Related Compounds

(6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277947
(6R,9R,12S)-12-ethyl-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277980
(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70899280
(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 66596102
(6R,9R,12S)-6-[(3,4-dimethoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(4-methoxyphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 158706785
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 25119273
(6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70899297
2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 89080324
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
(6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione
CID 134134870
(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 162559751
(6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 159049140

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11421532) is (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(F)cc2)NCCOc2ccccc2CCCNC1=O.
What is the InChIKey of (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is QWOCZDFDVWGTTN-FULLSBAXSA-N. The full InChI is InChI=1S/C31H43FN4O4/c1-20(2)18-26-29(37)34-15-7-9-23-8-5-6-10-27(23)40-17-16-33-25(19-22-11-13-24(32)14-12-22)30(38)36-28(21(3)4)31(39)35-26/h5-6,8,10-14,20-21,25-26,28,33H,7,9,15-19H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 554.71 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11421532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).