N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide

C21H29FN4O3 — CID 90725551

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide
SMILESCNC1COCC(C)NC(=O)C(C)=C(C(=O)NCc2ccc(F)c(C)c2)/N=C\1C
InChIInChI=1S/C21H29FN4O3/c1-12-8-16(6-7-17(12)22)9-24-21(28)19-14(3)20(27)25-13(2)10-29-11-18(23-5)15(4)26-19/h6-8,13,18,23H,9-11H2,1-5H3,(H,24,28)(H,25,27)/b19-14?,26-15-
InChIKeyHFARXKKXUIKNQK-RLIYIOPXSA-N
MW404.49 g/mol
LogP1.61
Rot. Bonds4

About N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide (PubChem CID 90725551) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide
PubChem CID90725551
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide
SMILESCNC1COCC(C)NC(=O)C(C)=C(C(=O)NCc2ccc(F)c(C)c2)/N=C\1C
InChIInChI=1S/C21H29FN4O3/c1-12-8-16(6-7-17(12)22)9-24-21(28)19-14(3)20(27)25-13(2)10-29-11-18(23-5)15(4)26-19/h6-8,13,18,23H,9-11H2,1-5H3,(H,24,28)(H,25,27)/b19-14?,26-15-
InChIKeyHFARXKKXUIKNQK-RLIYIOPXSA-N
XLogP1.61
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide (CID 90725551) is N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide is CNC1COCC(C)NC(=O)C(C)=C(C(=O)NCc2ccc(F)c(C)c2)/N=C\1C.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide?
The InChIKey is HFARXKKXUIKNQK-RLIYIOPXSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-12-8-16(6-7-17(12)22)9-24-21(28)19-14(3)20(27)25-13(2)10-29-11-18(23-5)15(4)26-19/h6-8,13,18,23H,9-11H2,1-5H3,(H,24,28)(H,25,27)/b19-14?,26-15-.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide is sourced from PubChem (CID 90725551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).