(3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C30H38F2N4O4 — CID 11541319

IUPAC(3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2O1
InChIInChI=1S/C30H38F2N4O4/c1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-11-23(31)12-7-20)29(38)33-14-4-5-21-10-13-24(32)16-26(21)40-18/h6-7,10-13,16,18-19,22,25,27,34H,4-5,8-9,14-15,17H2,1-3H3,(H,33,38)(H,35,37)/t18-,19-,25-,27+/m1/s1
InChIKeyIEAUXEJFKGIBRN-IFGWQFMBSA-N
MW556.65 g/mol
LogP2.74
Rot. Bonds3

About (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 11541319) has the molecular formula C30H38F2N4O4 and a molecular weight of 556.65 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
PubChem CID11541319
Molecular FormulaC30H38F2N4O4
Molecular Weight556.65 g/mol
Exact Mass556.29
IUPAC Name(3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2O1
InChIInChI=1S/C30H38F2N4O4/c1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-11-23(31)12-7-20)29(38)33-14-4-5-21-10-13-24(32)16-26(21)40-18/h6-7,10-13,16,18-19,22,25,27,34H,4-5,8-9,14-15,17H2,1-3H3,(H,33,38)(H,35,37)/t18-,19-,25-,27+/m1/s1
InChIKeyIEAUXEJFKGIBRN-IFGWQFMBSA-N
XLogP2.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 11541319) is (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2O1.
What is the InChIKey of (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?
The InChIKey is IEAUXEJFKGIBRN-IFGWQFMBSA-N. The full InChI is InChI=1S/C30H38F2N4O4/c1-18-17-34-27(22-8-9-22)30(39)36(3)19(2)28(37)35-25(15-20-6-11-23(31)12-7-20)29(38)33-14-4-5-21-10-13-24(32)16-26(21)40-18/h6-7,10-13,16,18-19,22,25,27,34H,4-5,8-9,14-15,17H2,1-3H3,(H,33,38)(H,35,37)/t18-,19-,25-,27+/m1/s1.
What are the key properties of (3R,6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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 556.65 g/mol, XLogP of 2.74, 3 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-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-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 11541319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).