2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol

C19H21F2N3O3 — CID 123932255

IUPAC2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol
SMILESCC(O)c1cccc2c1OC(F)(F)C(O)N2Cc1cccc2c1N(C)CN2
InChIInChI=1S/C19H21F2N3O3/c1-11(25)13-6-4-8-15-17(13)27-19(20,21)18(26)24(15)9-12-5-3-7-14-16(12)23(2)10-22-14/h3-8,11,18,22,25-26H,9-10H2,1-2H3
InChIKeyWWXPZSAMIIXCSL-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.87
Rot. Bonds3

About 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol

2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol (PubChem CID 123932255) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol.

Molecular Properties

Compound Name2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol
PubChem CID123932255
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol
SMILESCC(O)c1cccc2c1OC(F)(F)C(O)N2Cc1cccc2c1N(C)CN2
InChIInChI=1S/C19H21F2N3O3/c1-11(25)13-6-4-8-15-17(13)27-19(20,21)18(26)24(15)9-12-5-3-7-14-16(12)23(2)10-22-14/h3-8,11,18,22,25-26H,9-10H2,1-2H3
InChIKeyWWXPZSAMIIXCSL-UHFFFAOYSA-N
XLogP2.87
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol?
The IUPAC name of 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol (CID 123932255) is 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol.
What is the SMILES notation for 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol?
The canonical SMILES for 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol is CC(O)c1cccc2c1OC(F)(F)C(O)N2Cc1cccc2c1N(C)CN2.
What is the InChIKey of 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol?
The InChIKey is WWXPZSAMIIXCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-11(25)13-6-4-8-15-17(13)27-19(20,21)18(26)24(15)9-12-5-3-7-14-16(12)23(2)10-22-14/h3-8,11,18,22,25-26H,9-10H2,1-2H3.
What are the key properties of 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol?
2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol has a molecular weight of 377.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(1-hydroxyethyl)-4-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)methyl]-3H-1,4-benzoxazin-3-ol is sourced from PubChem (CID 123932255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).