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

C33H26F2N6O6P2 — CID 126542681

IUPACmethyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)CNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C33H26F2N6O6P2/c1-46-31(44)37-15-27(42)48-29-36-14-20(39-29)7-3-17-4-8-21-22-9-5-18(12-24(22)33(34,35)23(21)11-17)19-6-10-25-26(13-19)41-30(40-25)49-28(43)16-38-32(45)47-2/h4-6,8-14,48-49H,15-16H2,1-2H3,(H,36,39)(H,37,44)(H,38,45)(H,40,41)
InChIKeyJYAUOKOGASLZMN-UHFFFAOYSA-N
MW702.55 g/mol
LogP3.85
Rot. Bonds9

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

methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate (PubChem CID 126542681) has the molecular formula C33H26F2N6O6P2 and a molecular weight of 702.55 g/mol. Its IUPAC name is methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate
PubChem CID126542681
Molecular FormulaC33H26F2N6O6P2
Molecular Weight702.55 g/mol
Exact Mass702.14
IUPAC Namemethyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)CNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C33H26F2N6O6P2/c1-46-31(44)37-15-27(42)48-29-36-14-20(39-29)7-3-17-4-8-21-22-9-5-18(12-24(22)33(34,35)23(21)11-17)19-6-10-25-26(13-19)41-30(40-25)49-28(43)16-38-32(45)47-2/h4-6,8-14,48-49H,15-16H2,1-2H3,(H,36,39)(H,37,44)(H,38,45)(H,40,41)
InChIKeyJYAUOKOGASLZMN-UHFFFAOYSA-N
XLogP3.85
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.55
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate (CID 126542681) is methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(PC(=O)CNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?
The InChIKey is JYAUOKOGASLZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N6O6P2/c1-46-31(44)37-15-27(42)48-29-36-14-20(39-29)7-3-17-4-8-21-22-9-5-18(12-24(22)33(34,35)23(21)11-17)19-6-10-25-26(13-19)41-30(40-25)49-28(43)16-38-32(45)47-2/h4-6,8-14,48-49H,15-16H2,1-2H3,(H,36,39)(H,37,44)(H,38,45)(H,40,41).
What are the key properties of methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?
methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate has a molecular weight of 702.55 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-[2-[9,9-difluoro-7-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126542681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).