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

C30H28F4N6O6 — CID 146363626

IUPACmethyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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(Oc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C30H28F4N6O6/c1-39(2)24(41)9-5-4-7-20(36-30(44)45-3)28(42)35-21-8-6-12-40(29(21)43)15-23-37-25-18(33)14-19(34)27(26(25)38-23)46-22-11-10-16(31)13-17(22)32/h5-6,8-14,20H,4,7,15H2,1-3H3,(H,35,42)(H,36,44)(H,37,38)/b9-5+/t20-/m0/s1
InChIKeyHNXIYZGEUXQEQK-MRSBXDGLSA-N
MW644.58 g/mol
LogP4.21
Rot. Bonds11

About methyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363626) has the molecular formula C30H28F4N6O6 and a molecular weight of 644.58 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363626
Molecular FormulaC30H28F4N6O6
Molecular Weight644.58 g/mol
Exact Mass644.20
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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(Oc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C30H28F4N6O6/c1-39(2)24(41)9-5-4-7-20(36-30(44)45-3)28(42)35-21-8-6-12-40(29(21)43)15-23-37-25-18(33)14-19(34)27(26(25)38-23)46-22-11-10-16(31)13-17(22)32/h5-6,8-14,20H,4,7,15H2,1-3H3,(H,35,42)(H,36,44)(H,37,38)/b9-5+/t20-/m0/s1
InChIKeyHNXIYZGEUXQEQK-MRSBXDGLSA-N
XLogP4.21
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.58
LogP ≤ 54.21
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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363626) is methyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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(Oc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is HNXIYZGEUXQEQK-MRSBXDGLSA-N. The full InChI is InChI=1S/C30H28F4N6O6/c1-39(2)24(41)9-5-4-7-20(36-30(44)45-3)28(42)35-21-8-6-12-40(29(21)43)15-23-37-25-18(33)14-19(34)27(26(25)38-23)46-22-11-10-16(31)13-17(22)32/h5-6,8-14,20H,4,7,15H2,1-3H3,(H,35,42)(H,36,44)(H,37,38)/b9-5+/t20-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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 644.58 g/mol, XLogP of 4.21, 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-[[7-(2,4-difluorophenoxy)-4,6-difluoro-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 146363626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).