methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate

C24H20FN5O4 — CID 171799522

IUPACmethyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-n2cnc3c(C)cc(C(=O)N4CCOc5cc(F)ccc54)cc32)cn1
InChIInChI=1S/C24H20FN5O4/c1-14-9-15(23(31)29-7-8-34-20-11-16(25)3-5-18(20)29)10-19-22(14)27-13-30(19)17-4-6-21(26-12-17)28-24(32)33-2/h3-6,9-13H,7-8H2,1-2H3,(H,26,28,32)
InChIKeySKNCULOJPRODGL-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.09
Rot. Bonds3

About methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate

methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate (PubChem CID 171799522) has the molecular formula C24H20FN5O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
PubChem CID171799522
Molecular FormulaC24H20FN5O4
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Namemethyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-n2cnc3c(C)cc(C(=O)N4CCOc5cc(F)ccc54)cc32)cn1
InChIInChI=1S/C24H20FN5O4/c1-14-9-15(23(31)29-7-8-34-20-11-16(25)3-5-18(20)29)10-19-22(14)27-13-30(19)17-4-6-21(26-12-17)28-24(32)33-2/h3-6,9-13H,7-8H2,1-2H3,(H,26,28,32)
InChIKeySKNCULOJPRODGL-UHFFFAOYSA-N
XLogP4.09
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate (CID 171799522) is methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate is COC(=O)Nc1ccc(-n2cnc3c(C)cc(C(=O)N4CCOc5cc(F)ccc54)cc32)cn1.
What is the InChIKey of methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
The InChIKey is SKNCULOJPRODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4/c1-14-9-15(23(31)29-7-8-34-20-11-16(25)3-5-18(20)29)10-19-22(14)27-13-30(19)17-4-6-21(26-12-17)28-24(32)33-2/h3-6,9-13H,7-8H2,1-2H3,(H,26,28,32).
What are the key properties of methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate has a molecular weight of 461.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171799522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).