1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea

C27H27FN8O3 — CID 11627907

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN5C(=O)OCC5C4)nc3)cc2[nH]1
InChIInChI=1S/C27H27FN8O3/c1-2-29-26(37)34-25-32-22-11-17(10-20(24(22)33-25)23-21(28)4-3-7-30-23)16-5-6-18(31-12-16)13-35-8-9-36-19(14-35)15-39-27(36)38/h3-7,10-12,19H,2,8-9,13-15H2,1H3,(H3,29,32,33,34,37)
InChIKeyRTSLPEZRIPGBLP-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.60
Rot. Bonds6

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 11627907) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID11627907
Molecular FormulaC27H27FN8O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN5C(=O)OCC5C4)nc3)cc2[nH]1
InChIInChI=1S/C27H27FN8O3/c1-2-29-26(37)34-25-32-22-11-17(10-20(24(22)33-25)23-21(28)4-3-7-30-23)16-5-6-18(31-12-16)13-35-8-9-36-19(14-35)15-39-27(36)38/h3-7,10-12,19H,2,8-9,13-15H2,1H3,(H3,29,32,33,34,37)
InChIKeyRTSLPEZRIPGBLP-UHFFFAOYSA-N
XLogP3.60
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 11627907) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN5C(=O)OCC5C4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is RTSLPEZRIPGBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-2-29-26(37)34-25-32-22-11-17(10-20(24(22)33-25)23-21(28)4-3-7-30-23)16-5-6-18(31-12-16)13-35-8-9-36-19(14-35)15-39-27(36)38/h3-7,10-12,19H,2,8-9,13-15H2,1H3,(H3,29,32,33,34,37).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 530.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11627907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).