(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

C24H36N4O3 — CID 143643133

IUPAC(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESCC/C=C1\CNCCOc2ccccc2CCCNC(=O)C(CC2CC2)NC(=O)CN1
InChIInChI=1S/C24H36N4O3/c1-2-6-20-16-25-13-14-31-22-9-4-3-7-19(22)8-5-12-26-24(30)21(15-18-10-11-18)28-23(29)17-27-20/h3-4,6-7,9,18,21,25,27H,2,5,8,10-17H2,1H3,(H,26,30)(H,28,29)/b20-6+
InChIKeyNGJFZWBKPQEWMP-CGOBSMCZSA-N
MW428.58 g/mol
LogP1.89
Rot. Bonds3

About (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (PubChem CID 143643133) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.

Molecular Properties

Compound Name(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
PubChem CID143643133
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESCC/C=C1\CNCCOc2ccccc2CCCNC(=O)C(CC2CC2)NC(=O)CN1
InChIInChI=1S/C24H36N4O3/c1-2-6-20-16-25-13-14-31-22-9-4-3-7-19(22)8-5-12-26-24(30)21(15-18-10-11-18)28-23(29)17-27-20/h3-4,6-7,9,18,21,25,27H,2,5,8,10-17H2,1H3,(H,26,30)(H,28,29)/b20-6+
InChIKeyNGJFZWBKPQEWMP-CGOBSMCZSA-N
XLogP1.89
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278
(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
10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 143643007
12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
CID 143642952
(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-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 66596102
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
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
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-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 66596103
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
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-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 11421532
3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid
CID 134154632

Frequently Asked Questions

What is the IUPAC name of (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The IUPAC name of (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (CID 143643133) is (7E)-12-(cyclopropylmethyl)-7-propylidene-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 (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The canonical SMILES for (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is CC/C=C1\CNCCOc2ccccc2CCCNC(=O)C(CC2CC2)NC(=O)CN1.
What is the InChIKey of (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The InChIKey is NGJFZWBKPQEWMP-CGOBSMCZSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-2-6-20-16-25-13-14-31-22-9-4-3-7-19(22)8-5-12-26-24(30)21(15-18-10-11-18)28-23(29)17-27-20/h3-4,6-7,9,18,21,25,27H,2,5,8,10-17H2,1H3,(H,26,30)(H,28,29)/b20-6+.
What are the key properties of (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione has a molecular weight of 428.58 g/mol, XLogP of 1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is sourced from PubChem (CID 143643133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).