[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone

C37H29F2N7O3 — CID 129019051

IUPAC[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone
SMILESCN1CN(C(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C37H29F2N7O3/c1-44-18-46(36(47)45-14-23-11-33-34(49-19-48-33)12-24(23)15-45)16-32(44)35-40-13-31(43-35)22-3-6-26-25-5-2-20(8-27(25)37(38,39)28(26)9-22)21-4-7-29-30(10-21)42-17-41-29/h2-13,17,32H,14-16,18-19H2,1H3,(H,40,43)(H,41,42)
InChIKeySIUBCHMVGRTRDJ-UHFFFAOYSA-N
MW657.68 g/mol
LogP6.85
Rot. Bonds3

About [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone

[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone (PubChem CID 129019051) has the molecular formula C37H29F2N7O3 and a molecular weight of 657.68 g/mol. Its IUPAC name is [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone.

Molecular Properties

Compound Name[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone
PubChem CID129019051
Molecular FormulaC37H29F2N7O3
Molecular Weight657.68 g/mol
Exact Mass657.23
IUPAC Name[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone
SMILESCN1CN(C(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C37H29F2N7O3/c1-44-18-46(36(47)45-14-23-11-33-34(49-19-48-33)12-24(23)15-45)16-32(44)35-40-13-31(43-35)22-3-6-26-25-5-2-20(8-27(25)37(38,39)28(26)9-22)21-4-7-29-30(10-21)42-17-41-29/h2-13,17,32H,14-16,18-19H2,1H3,(H,40,43)(H,41,42)
InChIKeySIUBCHMVGRTRDJ-UHFFFAOYSA-N
XLogP6.85
TPSA102.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone?
The IUPAC name of [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone (CID 129019051) is [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone.
What is the SMILES notation for [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone?
The canonical SMILES for [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone is CN1CN(C(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone?
The InChIKey is SIUBCHMVGRTRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F2N7O3/c1-44-18-46(36(47)45-14-23-11-33-34(49-19-48-33)12-24(23)15-45)16-32(44)35-40-13-31(43-35)22-3-6-26-25-5-2-20(8-27(25)37(38,39)28(26)9-22)21-4-7-29-30(10-21)42-17-41-29/h2-13,17,32H,14-16,18-19H2,1H3,(H,40,43)(H,41,42).
What are the key properties of [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone?
[4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone has a molecular weight of 657.68 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[7-(3H-benzimidazol-5-yl)-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-3-methylimidazolidin-1-yl]-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)methanone is sourced from PubChem (CID 129019051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).