3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C20H16BrF2N3O2S — CID 145417839

IUPAC3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESO=C(NC1(Cc2cc(F)cc(F)c2)CC1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C20H16BrF2N3O2S/c21-15-10-24-26-3-4-28-19-14(17(15)26)8-16(29-19)18(27)25-20(1-2-20)9-11-5-12(22)7-13(23)6-11/h5-8,10H,1-4,9H2,(H,25,27)
InChIKeyXTKSTBREGJQHOP-UHFFFAOYSA-N
MW480.33 g/mol
LogP4.55
Rot. Bonds4

About 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 145417839) has the molecular formula C20H16BrF2N3O2S and a molecular weight of 480.33 g/mol. Its IUPAC name is 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID145417839
Molecular FormulaC20H16BrF2N3O2S
Molecular Weight480.33 g/mol
Exact Mass479.01
IUPAC Name3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESO=C(NC1(Cc2cc(F)cc(F)c2)CC1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C20H16BrF2N3O2S/c21-15-10-24-26-3-4-28-19-14(17(15)26)8-16(29-19)18(27)25-20(1-2-20)9-11-5-12(22)7-13(23)6-11/h5-8,10H,1-4,9H2,(H,25,27)
InChIKeyXTKSTBREGJQHOP-UHFFFAOYSA-N
XLogP4.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide with MolForge

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Related Compounds

3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 145417792
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 169098707
4,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-2-carboxamide
CID 115877824
N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 106300856
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568060
2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215417
N-[(2S)-4-amino-1-(3-fluorophenyl)butan-2-yl]-3-(trifluoromethyl)-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355488
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
N-[1-(aminomethyl)cyclopentyl]-4-(4-fluorophenyl)-5-methylthiophene-2-carboxamide;hydrochloride
CID 119568561
3-bromo-5-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 55081283
5-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-1,3-oxazole-4-carboxamide
CID 139008423
2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide
CID 138996708

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 145417839) is 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.
What is the SMILES notation for 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is O=C(NC1(Cc2cc(F)cc(F)c2)CC1)c1cc2c(s1)OCCn1ncc(Br)c1-2.
What is the InChIKey of 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is XTKSTBREGJQHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O2S/c21-15-10-24-26-3-4-28-19-14(17(15)26)8-16(29-19)18(27)25-20(1-2-20)9-11-5-12(22)7-13(23)6-11/h5-8,10H,1-4,9H2,(H,25,27).
What are the key properties of 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 480.33 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 145417839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).