1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H29FN4O4 — CID 129014553

IUPAC1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC=NC1=C(/C(=C\C)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)OCC(C)(C)N1
InChIInChI=1S/C27H29FN4O4/c1-5-21(22-23(29-4)32-26(2,3)16-35-22)36-20-12-10-19(11-13-20)31-25(34)27(14-15-27)24(33)30-18-8-6-17(28)7-9-18/h5-13,32H,4,14-16H2,1-3H3,(H,30,33)(H,31,34)/b21-5+
InChIKeyPDYVQZVNVPLEMU-IGCPIRJNSA-N
MW492.55 g/mol
LogP4.73
Rot. Bonds8

About 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 129014553) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID129014553
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC=NC1=C(/C(=C\C)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)OCC(C)(C)N1
InChIInChI=1S/C27H29FN4O4/c1-5-21(22-23(29-4)32-26(2,3)16-35-22)36-20-12-10-19(11-13-20)31-25(34)27(14-15-27)24(33)30-18-8-6-17(28)7-9-18/h5-13,32H,4,14-16H2,1-3H3,(H,30,33)(H,31,34)/b21-5+
InChIKeyPDYVQZVNVPLEMU-IGCPIRJNSA-N
XLogP4.73
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 146351333
1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 144712460
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
1-N'-(4-fluorophenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970891
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923
1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 58987988
N-(4-fluorophenyl)-1-propanoylcyclopropane-1-carboxamide
CID 165143774
1-N'-(4-fluorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982390
N-(4-fluorophenyl)-3-methyloxetane-3-carboxamide
CID 71278100
1-N'-(2-ethoxyphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982380
1-N'-(2,4-difluorophenyl)-1-N-(4-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983273
3-[(4-fluorophenyl)carbamoyl]oxetane-3-carboxylic acid
CID 71282833

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 129014553) is 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C=NC1=C(/C(=C\C)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)OCC(C)(C)N1.
What is the InChIKey of 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is PDYVQZVNVPLEMU-IGCPIRJNSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-5-21(22-23(29-4)32-26(2,3)16-35-22)36-20-12-10-19(11-13-20)31-25(34)27(14-15-27)24(33)30-18-8-6-17(28)7-9-18/h5-13,32H,4,14-16H2,1-3H3,(H,30,33)(H,31,34)/b21-5+.
What are the key properties of 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(E)-1-[3,3-dimethyl-5-(methylideneamino)-2,4-dihydro-1,4-oxazin-6-yl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 129014553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).