bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane

C47H55BrF2N4O4 — CID 158229320

IUPACbromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane
SMILESBrCC1CC1.C.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(CC1CC1)CCO2.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2
InChIInChI=1S/C23H25FN2O2.C19H19FN2O2.C4H7Br.CH4/c1-16(25-23(27)11-9-18-4-2-3-5-20(18)24)19-8-10-22-21(14-19)26(12-13-28-22)15-17-6-7-17;1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20;5-3-4-1-2-4;/h2-5,8-11,14,16-17H,6-7,12-13,15H2,1H3,(H,25,27);2-9,12-13,21H,10-11H2,1H3,(H,22,23);4H,1-3H2;1H4/b11-9+;9-7+;;
InChIKeyGEEKDPIGNSNEBF-PUYIOXBBSA-N
MW857.88 g/mol
LogP10.27
Rot. Bonds11

About bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane

bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane (PubChem CID 158229320) has the molecular formula C47H55BrF2N4O4 and a molecular weight of 857.88 g/mol. Its IUPAC name is bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane.

Molecular Properties

Compound Namebromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane
PubChem CID158229320
Molecular FormulaC47H55BrF2N4O4
Molecular Weight857.88 g/mol
Exact Mass856.34
IUPAC Namebromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane
SMILESBrCC1CC1.C.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(CC1CC1)CCO2.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2
InChIInChI=1S/C23H25FN2O2.C19H19FN2O2.C4H7Br.CH4/c1-16(25-23(27)11-9-18-4-2-3-5-20(18)24)19-8-10-22-21(14-19)26(12-13-28-22)15-17-6-7-17;1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20;5-3-4-1-2-4;/h2-5,8-11,14,16-17H,6-7,12-13,15H2,1H3,(H,25,27);2-9,12-13,21H,10-11H2,1H3,(H,22,23);4H,1-3H2;1H4/b11-9+;9-7+;;
InChIKeyGEEKDPIGNSNEBF-PUYIOXBBSA-N
XLogP10.27
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.88
LogP ≤ 510.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane with MolForge

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 57352832
(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 142190333
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 95081063
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 142190356
(E)-N-[(1S)-1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]-3-phenylprop-2-enamide
CID 11473692
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 20744362

Frequently Asked Questions

What is the IUPAC name of bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane?
The IUPAC name of bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane (CID 158229320) is bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane.
What is the SMILES notation for bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane?
The canonical SMILES for bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane is BrCC1CC1.C.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(CC1CC1)CCO2.CC(NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2.
What is the InChIKey of bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane?
The InChIKey is GEEKDPIGNSNEBF-PUYIOXBBSA-N. The full InChI is InChI=1S/C23H25FN2O2.C19H19FN2O2.C4H7Br.CH4/c1-16(25-23(27)11-9-18-4-2-3-5-20(18)24)19-8-10-22-21(14-19)26(12-13-28-22)15-17-6-7-17;1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20;5-3-4-1-2-4;/h2-5,8-11,14,16-17H,6-7,12-13,15H2,1H3,(H,25,27);2-9,12-13,21H,10-11H2,1H3,(H,22,23);4H,1-3H2;1H4/b11-9+;9-7+;;.
What are the key properties of bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane?
bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane has a molecular weight of 857.88 g/mol, XLogP of 10.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylcyclopropane;(E)-N-[1-[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-3-(2-fluorophenyl)prop-2-enamide;(E)-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide;methane is sourced from PubChem (CID 158229320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).