2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide

C19H24BrFN2O3 — CID 99810188

IUPAC2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide
SMILESCN(C(=O)CCNC(=O)c1cc(F)ccc1Br)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C19H24BrFN2O3/c1-19(2)16(12-7-9-26-17(12)19)23(3)15(24)6-8-22-18(25)13-10-11(21)4-5-14(13)20/h4-5,10,12,16-17H,6-9H2,1-3H3,(H,22,25)/t12-,16-,17+/m1/s1
InChIKeyMKLVKBUBLCQRRR-JLZZUVOBSA-N
MW427.31 g/mol
LogP2.98
Rot. Bonds5

About 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide

2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide (PubChem CID 99810188) has the molecular formula C19H24BrFN2O3 and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide
PubChem CID99810188
Molecular FormulaC19H24BrFN2O3
Molecular Weight427.31 g/mol
Exact Mass426.10
IUPAC Name2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide
SMILESCN(C(=O)CCNC(=O)c1cc(F)ccc1Br)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C19H24BrFN2O3/c1-19(2)16(12-7-9-26-17(12)19)23(3)15(24)6-8-22-18(25)13-10-11(21)4-5-14(13)20/h4-5,10,12,16-17H,6-9H2,1-3H3,(H,22,25)/t12-,16-,17+/m1/s1
InChIKeyMKLVKBUBLCQRRR-JLZZUVOBSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
CID 97249833
3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 95635233
3-bromo-N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 124727008
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
CID 119191093
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 119583493
3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide
CID 102554677
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 55792486
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55805759
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
CID 124810322
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide (CID 99810188) is 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide is CN(C(=O)CCNC(=O)c1cc(F)ccc1Br)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide?
The InChIKey is MKLVKBUBLCQRRR-JLZZUVOBSA-N. The full InChI is InChI=1S/C19H24BrFN2O3/c1-19(2)16(12-7-9-26-17(12)19)23(3)15(24)6-8-22-18(25)13-10-11(21)4-5-14(13)20/h4-5,10,12,16-17H,6-9H2,1-3H3,(H,22,25)/t12-,16-,17+/m1/s1.
What are the key properties of 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide?
2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide has a molecular weight of 427.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]-3-oxopropyl]-5-fluorobenzamide is sourced from PubChem (CID 99810188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).