(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C28H45FN4O4 — CID 24970112

IUPAC(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESCCC(C)C1NC[C@@H](C)Oc2c(F)cccc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C28H45FN4O4/c1-8-18(4)24-28(36)33(7)20(6)26(34)32-23(15-17(2)3)27(35)30-14-10-12-21-11-9-13-22(29)25(21)37-19(5)16-31-24/h9,11,13,17-20,23-24,31H,8,10,12,14-16H2,1-7H3,(H,30,35)(H,32,34)/t18?,19-,20-,23-,24?/m1/s1
InChIKeyKNLQTFYKYDLITR-UVBPVUQNSA-N
MW520.69 g/mol
LogP3.04
Rot. Bonds4

About (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 24970112) has the molecular formula C28H45FN4O4 and a molecular weight of 520.69 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

Compound Name(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
PubChem CID24970112
Molecular FormulaC28H45FN4O4
Molecular Weight520.69 g/mol
Exact Mass520.34
IUPAC Name(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESCCC(C)C1NC[C@@H](C)Oc2c(F)cccc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C28H45FN4O4/c1-8-18(4)24-28(36)33(7)20(6)26(34)32-23(15-17(2)3)27(35)30-14-10-12-21-11-9-13-22(29)25(21)37-19(5)16-31-24/h9,11,13,17-20,23-24,31H,8,10,12,14-16H2,1-7H3,(H,30,35)(H,32,34)/t18?,19-,20-,23-,24?/m1/s1
InChIKeyKNLQTFYKYDLITR-UVBPVUQNSA-N
XLogP3.04
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 24970115
(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59778937
(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 134444017
(3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778915
(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
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969784
(3R,9R,12R)-12-benzyl-3,6,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70328729
(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 162263515
(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778957
(7R,10R,13S,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(3R,6S,9R,12R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(1S,3R,6S,9R,12R,18S)-6-cyclopropyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
CID 159261186

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The IUPAC name of (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 24970112) is (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.
What is the SMILES notation for (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The canonical SMILES for (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CCC(C)C1NC[C@@H](C)Oc2c(F)cccc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The InChIKey is KNLQTFYKYDLITR-UVBPVUQNSA-N. The full InChI is InChI=1S/C28H45FN4O4/c1-8-18(4)24-28(36)33(7)20(6)26(34)32-23(15-17(2)3)27(35)30-14-10-12-21-11-9-13-22(29)25(21)37-19(5)16-31-24/h9,11,13,17-20,23-24,31H,8,10,12,14-16H2,1-7H3,(H,30,35)(H,32,34)/t18?,19-,20-,23-,24?/m1/s1.
What are the key properties of (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 520.69 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 24970112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).