(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

C22H34N4O3 — CID 143642866

IUPAC(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESC=C1CN[C@@H](C)COc2ccccc2CC(C)CNC(=O)C(CC)NC(=O)CN1
InChIInChI=1S/C22H34N4O3/c1-5-19-22(28)25-11-15(2)10-18-8-6-7-9-20(18)29-14-17(4)23-12-16(3)24-13-21(27)26-19/h6-9,15,17,19,23-24H,3,5,10-14H2,1-2,4H3,(H,25,28)(H,26,27)/t15?,17-,19?/m0/s1
InChIKeyNLVLAOOTHIAQJT-RMXPPQQLSA-N
MW402.54 g/mol
LogP1.35
Rot. Bonds1

About (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (PubChem CID 143642866) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.

Molecular Properties

Compound Name(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
PubChem CID143642866
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESC=C1CN[C@@H](C)COc2ccccc2CC(C)CNC(=O)C(CC)NC(=O)CN1
InChIInChI=1S/C22H34N4O3/c1-5-19-22(28)25-11-15(2)10-18-8-6-7-9-20(18)29-14-17(4)23-12-16(3)24-13-21(27)26-19/h6-9,15,17,19,23-24H,3,5,10-14H2,1-2,4H3,(H,25,28)(H,26,27)/t15?,17-,19?/m0/s1
InChIKeyNLVLAOOTHIAQJT-RMXPPQQLSA-N
XLogP1.35
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione with MolForge

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Related Compounds

(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione
CID 143642880
fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
CID 143643028
(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
CID 143642923
3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 75480508
2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine
CID 143643059
N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane
CID 143643064
(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane
CID 143642940
12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143642889
(4S)-7-amino-4-methyl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,13-dione;1-fluoro-4-methylbenzene;propane
CID 143643050
(9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 89473243
2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
CID 143643089
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-16-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 66596104

Frequently Asked Questions

What is the IUPAC name of (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The IUPAC name of (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (CID 143642866) is (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.
What is the SMILES notation for (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The canonical SMILES for (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is C=C1CN[C@@H](C)COc2ccccc2CC(C)CNC(=O)C(CC)NC(=O)CN1.
What is the InChIKey of (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The InChIKey is NLVLAOOTHIAQJT-RMXPPQQLSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-19-22(28)25-11-15(2)10-18-8-6-7-9-20(18)29-14-17(4)23-12-16(3)24-13-21(27)26-19/h6-9,15,17,19,23-24H,3,5,10-14H2,1-2,4H3,(H,25,28)(H,26,27)/t15?,17-,19?/m0/s1.
What are the key properties of (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione has a molecular weight of 402.54 g/mol, XLogP of 1.35, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is sourced from PubChem (CID 143642866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).