1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea

C21H34N4O4 — CID 54634345

IUPAC1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O
InChIInChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m1/s1
InChIKeyAQVJCVRFMZPTMV-CLCXKQKWSA-N
MW406.53 g/mol
LogP2.31
Rot. Bonds4

About 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea

1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea (PubChem CID 54634345) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
PubChem CID54634345
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O
InChIInChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m1/s1
InChIKeyAQVJCVRFMZPTMV-CLCXKQKWSA-N
XLogP2.31
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
CID 54634350
1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54632500
1-(4-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54635965
1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54631931
1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
CID 54632594
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclobutanecarboxamide
CID 54634388
1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54636842
1-(2,5-difluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54635315
1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
CID 54637324
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54632728
1-[(4R,7R,8R)-5-(cyclobutanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea
CID 54637500
1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54635989

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?
The IUPAC name of 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea (CID 54634345) is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea.
What is the SMILES notation for 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?
The canonical SMILES for 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O.
What is the InChIKey of 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?
The InChIKey is AQVJCVRFMZPTMV-CLCXKQKWSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m1/s1.
What are the key properties of 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea?
1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea has a molecular weight of 406.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea is sourced from PubChem (CID 54634345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).