(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

C31H48FN5O3 — CID 143643050

IUPAC(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
SMILESCCC.CCCC1NC(=O)C/N=C(\N)CN[C@@H](C)COc2ccccc2CCCNC1=O.Cc1ccc(F)cc1
InChIInChI=1S/C21H33N5O3.C7H7F.C3H8/c1-3-7-17-21(28)23-11-6-9-16-8-4-5-10-18(16)29-14-15(2)24-12-19(22)25-13-20(27)26-17;1-6-2-4-7(8)5-3-6;1-3-2/h4-5,8,10,15,17,24H,3,6-7,9,11-14H2,1-2H3,(H2,22,25)(H,23,28)(H,26,27);2-5H,1H3;3H2,1-2H3/t15-,17?;;/m0../s1
InChIKeyRTQDSVHMGRRYTD-CTAXNUCUSA-N
MW557.76 g/mol
LogP4.30
Rot. Bonds2

About (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

(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 (PubChem CID 143643050) has the molecular formula C31H48FN5O3 and a molecular weight of 557.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143643050
Molecular FormulaC31H48FN5O3
Molecular Weight557.76 g/mol
Exact Mass557.37
IUPAC Name(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
SMILESCCC.CCCC1NC(=O)C/N=C(\N)CN[C@@H](C)COc2ccccc2CCCNC1=O.Cc1ccc(F)cc1
InChIInChI=1S/C21H33N5O3.C7H7F.C3H8/c1-3-7-17-21(28)23-11-6-9-16-8-4-5-10-18(16)29-14-15(2)24-12-19(22)25-13-20(27)26-17;1-6-2-4-7(8)5-3-6;1-3-2/h4-5,8,10,15,17,24H,3,6-7,9,11-14H2,1-2H3,(H2,22,25)(H,23,28)(H,26,27);2-5H,1H3;3H2,1-2H3/t15-,17?;;/m0../s1
InChIKeyRTQDSVHMGRRYTD-CTAXNUCUSA-N
XLogP4.30
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC.CCCC1NC(=O)C/N=C(\N)CN[C@@H](C)COc2ccccc2CCCNC1=O.Cc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is RTQDSVHMGRRYTD-CTAXNUCUSA-N. The full InChI is InChI=1S/C21H33N5O3.C7H7F.C3H8/c1-3-7-17-21(28)23-11-6-9-16-8-4-5-10-18(16)29-14-15(2)24-12-19(22)25-13-20(27)26-17;1-6-2-4-7(8)5-3-6;1-3-2/h4-5,8,10,15,17,24H,3,6-7,9,11-14H2,1-2H3,(H2,22,25)(H,23,28)(H,26,27);2-5H,1H3;3H2,1-2H3/t15-,17?;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 557.76 g/mol, XLogP of 4.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143643050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).