3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate

C23H22FN5O3 — CID 89469748

IUPAC3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate
SMILESCc1cc(F)ccc1-c1cc(NC(=O)OCc2ccc3c(c2)nc2n3CCOC2)n(C)n1
InChIInChI=1S/C23H22FN5O3/c1-14-9-16(24)4-5-17(14)18-11-21(28(2)27-18)26-23(30)32-12-15-3-6-20-19(10-15)25-22-13-31-8-7-29(20)22/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,26,30)
InChIKeyRHENKKJWWKEVRB-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.16
Rot. Bonds4

About 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate

3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 89469748) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID89469748
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate
SMILESCc1cc(F)ccc1-c1cc(NC(=O)OCc2ccc3c(c2)nc2n3CCOC2)n(C)n1
InChIInChI=1S/C23H22FN5O3/c1-14-9-16(24)4-5-17(14)18-11-21(28(2)27-18)26-23(30)32-12-15-3-6-20-19(10-15)25-22-13-31-8-7-29(20)22/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,26,30)
InChIKeyRHENKKJWWKEVRB-UHFFFAOYSA-N
XLogP4.16
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate (CID 89469748) is 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate is Cc1cc(F)ccc1-c1cc(NC(=O)OCc2ccc3c(c2)nc2n3CCOC2)n(C)n1.
What is the InChIKey of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is RHENKKJWWKEVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14-9-16(24)4-5-17(14)18-11-21(28(2)27-18)26-23(30)32-12-15-3-6-20-19(10-15)25-22-13-31-8-7-29(20)22/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,26,30).
What are the key properties of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate?
3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 435.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 89469748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).