(4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione

C31H39N5O6 — CID 133074489

IUPAC(4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione
SMILESCN1CCCN(C(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C31H39N5O6/c1-34-13-5-14-35(17-16-34)30(40)26-19-28(38)32-25(18-21-9-11-23(37)12-10-21)31(41)36-15-4-6-22(36)20-42-27-8-3-2-7-24(27)29(39)33-26/h2-3,7-12,22,25-26,37H,4-6,13-20H2,1H3,(H,32,38)(H,33,39)/t22-,25+,26+/m1/s1
InChIKeyIYAFSGFBHJPUAJ-RZFJZAQRSA-N
MW577.68 g/mol
LogP1.16
Rot. Bonds3

About (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione

(4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione (PubChem CID 133074489) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione.

Molecular Properties

Compound Name(4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione
PubChem CID133074489
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name(4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione
SMILESCN1CCCN(C(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C31H39N5O6/c1-34-13-5-14-35(17-16-34)30(40)26-19-28(38)32-25(18-21-9-11-23(37)12-10-21)31(41)36-15-4-6-22(36)20-42-27-8-3-2-7-24(27)29(39)33-26/h2-3,7-12,22,25-26,37H,4-6,13-20H2,1H3,(H,32,38)(H,33,39)/t22-,25+,26+/m1/s1
InChIKeyIYAFSGFBHJPUAJ-RZFJZAQRSA-N
XLogP1.16
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione with MolForge

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Related Compounds

(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079897
(4S,7R,10S,14S)-4-methyl-14-(4-methyl-1,4-diazepane-1-carbonyl)-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075818
(7R,11S)-7-benzyl-5-methyl-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079789
(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074290
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079595
(7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076767
(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133077249
(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074362
(7S,11S)-7-benzyl-5-ethyl-11-(4-propan-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079739
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076027
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012
2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
CID 133078992

Frequently Asked Questions

What is the IUPAC name of (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione?
The IUPAC name of (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione (CID 133074489) is (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione.
What is the SMILES notation for (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione?
The canonical SMILES for (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione is CN1CCCN(C(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)CC1.
What is the InChIKey of (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione?
The InChIKey is IYAFSGFBHJPUAJ-RZFJZAQRSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-34-13-5-14-35(17-16-34)30(40)26-19-28(38)32-25(18-21-9-11-23(37)12-10-21)31(41)36-15-4-6-22(36)20-42-27-8-3-2-7-24(27)29(39)33-26/h2-3,7-12,22,25-26,37H,4-6,13-20H2,1H3,(H,32,38)(H,33,39)/t22-,25+,26+/m1/s1.
What are the key properties of (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione?
(4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione has a molecular weight of 577.68 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-14-(4-methyl-1,4-diazepane-1-carbonyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-9,12,16-trione is sourced from PubChem (CID 133074489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).