(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H41FN4O4 — CID 11706547

IUPAC(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C30H41FN4O4/c1-19(2)27-30(38)35(5)21(4)28(36)34-25(17-22-12-14-24(31)15-13-22)29(37)32-16-8-10-23-9-6-7-11-26(23)39-20(3)18-33-27/h6-7,9,11-15,19-21,25,27,33H,8,10,16-18H2,1-5H3,(H,32,37)(H,34,36)/t20-,21-,25-,27+/m1/s1
InChIKeyXGOUIBKZLDCMGX-SUNQPCDNSA-N
MW540.68 g/mol
LogP2.84
Rot. Bonds3

About (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 11706547) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11706547
Molecular FormulaC30H41FN4O4
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C30H41FN4O4/c1-19(2)27-30(38)35(5)21(4)28(36)34-25(17-22-12-14-24(31)15-13-22)29(37)32-16-8-10-23-9-6-7-11-26(23)39-20(3)18-33-27/h6-7,9,11-15,19-21,25,27,33H,8,10,16-18H2,1-5H3,(H,32,37)(H,34,36)/t20-,21-,25-,27+/m1/s1
InChIKeyXGOUIBKZLDCMGX-SUNQPCDNSA-N
XLogP2.84
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11706547) is (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 XGOUIBKZLDCMGX-SUNQPCDNSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-19(2)27-30(38)35(5)21(4)28(36)34-25(17-22-12-14-24(31)15-13-22)29(37)32-16-8-10-23-9-6-7-11-26(23)39-20(3)18-33-27/h6-7,9,11-15,19-21,25,27,33H,8,10,16-18H2,1-5H3,(H,32,37)(H,34,36)/t20-,21-,25-,27+/m1/s1.
What are the key properties of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 540.68 g/mol, XLogP of 2.84, 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)-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-6-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 11706547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).