6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one

C17H21BrN2O2 — CID 90675972

IUPAC6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN(CC1CCCC1)C1CC1
InChIInChI=1S/C17H21BrN2O2/c18-13-5-8-15-16(9-13)22-17(21)20(15)11-19(14-6-7-14)10-12-3-1-2-4-12/h5,8-9,12,14H,1-4,6-7,10-11H2
InChIKeyBSWGAKYIVXKUPI-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.97
Rot. Bonds5

About 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one

6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 90675972) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
PubChem CID90675972
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN(CC1CCCC1)C1CC1
InChIInChI=1S/C17H21BrN2O2/c18-13-5-8-15-16(9-13)22-17(21)20(15)11-19(14-6-7-14)10-12-3-1-2-4-12/h5,8-9,12,14H,1-4,6-7,10-11H2
InChIKeyBSWGAKYIVXKUPI-UHFFFAOYSA-N
XLogP3.97
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one (CID 90675972) is 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CN(CC1CCCC1)C1CC1.
What is the InChIKey of 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is BSWGAKYIVXKUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c18-13-5-8-15-16(9-13)22-17(21)20(15)11-19(14-6-7-14)10-12-3-1-2-4-12/h5,8-9,12,14H,1-4,6-7,10-11H2.
What are the key properties of 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one?
6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 365.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 90675972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).