methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C30H30F2N6O6 — CID 146348387

IUPACmethyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(F)cc(F)c(Oc4ccccc4)c3[nH]2)c1=O
InChIInChI=1S/C30H30F2N6O6/c1-37(2)24(39)14-8-7-12-21(34-30(42)43-3)28(40)33-22-13-9-15-38(29(22)41)17-23-35-25-19(31)16-20(32)27(26(25)36-23)44-18-10-5-4-6-11-18/h4-6,8-11,13-16,21H,7,12,17H2,1-3H3,(H,33,40)(H,34,42)(H,35,36)/b14-8+/t21-/m0/s1
InChIKeyXYHOIIALCMUWAP-RNRVDGCUSA-N
MW608.60 g/mol
LogP3.93
Rot. Bonds11

About methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146348387) has the molecular formula C30H30F2N6O6 and a molecular weight of 608.60 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146348387
Molecular FormulaC30H30F2N6O6
Molecular Weight608.60 g/mol
Exact Mass608.22
IUPAC Namemethyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(F)cc(F)c(Oc4ccccc4)c3[nH]2)c1=O
InChIInChI=1S/C30H30F2N6O6/c1-37(2)24(39)14-8-7-12-21(34-30(42)43-3)28(40)33-22-13-9-15-38(29(22)41)17-23-35-25-19(31)16-20(32)27(26(25)36-23)44-18-10-5-4-6-11-18/h4-6,8-11,13-16,21H,7,12,17H2,1-3H3,(H,33,40)(H,34,42)(H,35,36)/b14-8+/t21-/m0/s1
InChIKeyXYHOIIALCMUWAP-RNRVDGCUSA-N
XLogP3.93
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146348387) is methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(F)cc(F)c(Oc4ccccc4)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is XYHOIIALCMUWAP-RNRVDGCUSA-N. The full InChI is InChI=1S/C30H30F2N6O6/c1-37(2)24(39)14-8-7-12-21(34-30(42)43-3)28(40)33-22-13-9-15-38(29(22)41)17-23-35-25-19(31)16-20(32)27(26(25)36-23)44-18-10-5-4-6-11-18/h4-6,8-11,13-16,21H,7,12,17H2,1-3H3,(H,33,40)(H,34,42)(H,35,36)/b14-8+/t21-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 608.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[(4,6-difluoro-7-phenoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146348387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).