6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C26H24FN5O2 — CID 134805127

IUPAC6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H24FN5O2/c27-23-6-2-1-5-21(23)19-12-22(26(33)30-9-7-20-15-29-17-31-20)25-24(13-19)32(10-11-34-25)16-18-4-3-8-28-14-18/h1-6,8,12-15,17H,7,9-11,16H2,(H,29,31)(H,30,33)
InChIKeyFVXBKVOWXXDCIN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.98
Rot. Bonds7

About 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805127) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805127
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C26H24FN5O2/c27-23-6-2-1-5-21(23)19-12-22(26(33)30-9-7-20-15-29-17-31-20)25-24(13-19)32(10-11-34-25)16-18-4-3-8-28-14-18/h1-6,8,12-15,17H,7,9-11,16H2,(H,29,31)(H,30,33)
InChIKeyFVXBKVOWXXDCIN-UHFFFAOYSA-N
XLogP3.98
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805127) is 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(NCCc1cnc[nH]1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is FVXBKVOWXXDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c27-23-6-2-1-5-21(23)19-12-22(26(33)30-9-7-20-15-29-17-31-20)25-24(13-19)32(10-11-34-25)16-18-4-3-8-28-14-18/h1-6,8,12-15,17H,7,9-11,16H2,(H,29,31)(H,30,33).
What are the key properties of 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).