N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

C18H15BrFN3O2 — CID 90401310

IUPACN-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESC[C@@]1(c2cc(Br)cnc2F)N=C(NC(=O)c2ccccc2)O[C@H]2C[C@H]21
InChIInChI=1S/C18H15BrFN3O2/c1-18(13-7-11(19)9-21-15(13)20)12-8-14(12)25-17(23-18)22-16(24)10-5-3-2-4-6-10/h2-7,9,12,14H,8H2,1H3,(H,22,23,24)/t12-,14+,18-/m1/s1
InChIKeyGVMCSGCTGBZBIF-UVBSCNOISA-N
MW404.24 g/mol
LogP3.40
Rot. Bonds2

About N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 90401310) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID90401310
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC NameN-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESC[C@@]1(c2cc(Br)cnc2F)N=C(NC(=O)c2ccccc2)O[C@H]2C[C@H]21
InChIInChI=1S/C18H15BrFN3O2/c1-18(13-7-11(19)9-21-15(13)20)12-8-14(12)25-17(23-18)22-16(24)10-5-3-2-4-6-10/h2-7,9,12,14H,8H2,1H3,(H,22,23,24)/t12-,14+,18-/m1/s1
InChIKeyGVMCSGCTGBZBIF-UVBSCNOISA-N
XLogP3.40
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 90401310) is N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is C[C@@]1(c2cc(Br)cnc2F)N=C(NC(=O)c2ccccc2)O[C@H]2C[C@H]21.
What is the InChIKey of N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is GVMCSGCTGBZBIF-UVBSCNOISA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c1-18(13-7-11(19)9-21-15(13)20)12-8-14(12)25-17(23-18)22-16(24)10-5-3-2-4-6-10/h2-7,9,12,14H,8H2,1H3,(H,22,23,24)/t12-,14+,18-/m1/s1.
What are the key properties of N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 404.24 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 90401310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).