methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

C33H30F2N6O6P2 — CID 126542842

IUPACmethyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)CCNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C33H30F2N6O6P2/c1-46-31(44)36-11-9-27(42)48-29-38-16-26(41-29)19-4-7-21-20-6-3-17(13-22(20)33(34,35)23(21)14-19)18-5-8-24-25(15-18)40-30(39-24)49-28(43)10-12-37-32(45)47-2/h3-8,13-16,48-49H,9-12H2,1-2H3,(H,36,44)(H,37,45)(H,38,41)(H,39,40)
InChIKeyXQDWVBILVPQLAQ-UHFFFAOYSA-N
MW706.58 g/mol
LogP4.89
Rot. Bonds12

About methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (PubChem CID 126542842) has the molecular formula C33H30F2N6O6P2 and a molecular weight of 706.58 g/mol. Its IUPAC name is methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
PubChem CID126542842
Molecular FormulaC33H30F2N6O6P2
Molecular Weight706.58 g/mol
Exact Mass706.17
IUPAC Namemethyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)CCNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C33H30F2N6O6P2/c1-46-31(44)36-11-9-27(42)48-29-38-16-26(41-29)19-4-7-21-20-6-3-17(13-22(20)33(34,35)23(21)14-19)18-5-8-24-25(15-18)40-30(39-24)49-28(43)10-12-37-32(45)47-2/h3-8,13-16,48-49H,9-12H2,1-2H3,(H,36,44)(H,37,45)(H,38,41)(H,39,40)
InChIKeyXQDWVBILVPQLAQ-UHFFFAOYSA-N
XLogP4.89
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.58
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (CID 126542842) is methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)CCNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The InChIKey is XQDWVBILVPQLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O6P2/c1-46-31(44)36-11-9-27(42)48-29-38-16-26(41-29)19-4-7-21-20-6-3-17(13-22(20)33(34,35)23(21)14-19)18-5-8-24-25(15-18)40-30(39-24)49-28(43)10-12-37-32(45)47-2/h3-8,13-16,48-49H,9-12H2,1-2H3,(H,36,44)(H,37,45)(H,38,41)(H,39,40).
What are the key properties of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate has a molecular weight of 706.58 g/mol, XLogP of 4.89, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 126542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).