(6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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

C31H39F3N8O4 — CID 25115653

IUPAC(6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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
SMILESCc1nnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C31H39F3N8O4/c1-19(2)27-30(45)37-25(18-42-20(3)39-40-41-42)28(43)36-13-7-10-22-9-4-5-12-26(22)46-15-14-35-24(29(44)38-27)17-21-8-6-11-23(16-21)31(32,33)34/h4-6,8-9,11-12,16,19,24-25,27,35H,7,10,13-15,17-18H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)/t24-,25+,27-/m1/s1
InChIKeyMQZRKGFBDTZMAW-CMTIAEDTSA-N
MW644.70 g/mol
LogP1.97
Rot. Bonds5

About (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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

(6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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 (PubChem CID 25115653) has the molecular formula C31H39F3N8O4 and a molecular weight of 644.70 g/mol. Its IUPAC name is (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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.

Molecular Properties

Compound Name(6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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
PubChem CID25115653
Molecular FormulaC31H39F3N8O4
Molecular Weight644.70 g/mol
Exact Mass644.30
IUPAC Name(6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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
SMILESCc1nnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C31H39F3N8O4/c1-19(2)27-30(45)37-25(18-42-20(3)39-40-41-42)28(43)36-13-7-10-22-9-4-5-12-26(22)46-15-14-35-24(29(44)38-27)17-21-8-6-11-23(16-21)31(32,33)34/h4-6,8-9,11-12,16,19,24-25,27,35H,7,10,13-15,17-18H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)/t24-,25+,27-/m1/s1
InChIKeyMQZRKGFBDTZMAW-CMTIAEDTSA-N
XLogP1.97
TPSA152.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.70
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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?
The IUPAC name of (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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 25115653) is (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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.
What is the SMILES notation for (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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?
The canonical SMILES for (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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 is Cc1nnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O.
What is the InChIKey of (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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?
The InChIKey is MQZRKGFBDTZMAW-CMTIAEDTSA-N. The full InChI is InChI=1S/C31H39F3N8O4/c1-19(2)27-30(45)37-25(18-42-20(3)39-40-41-42)28(43)36-13-7-10-22-9-4-5-12-26(22)46-15-14-35-24(29(44)38-27)17-21-8-6-11-23(16-21)31(32,33)34/h4-6,8-9,11-12,16,19,24-25,27,35H,7,10,13-15,17-18H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)/t24-,25+,27-/m1/s1.
What are the key properties of (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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?
(6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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 has a molecular weight of 644.70 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-12-[(5-methyltetrazol-1-yl)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 is sourced from PubChem (CID 25115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).