cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide

C32H45FN6O7 — CID 153402987

IUPACcyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
SMILESCN(C)C.CN(C)C(=O)O.Cn1c(Cn2cccc(NC(=O)CCC/C=C/C=O)c2=O)nc2cc(F)ccc21.O=COCC1CC1
InChIInChI=1S/C21H21FN4O3.C5H8O2.C3H7NO2.C3H9N/c1-25-18-10-9-15(22)13-17(18)23-19(25)14-26-11-6-7-16(21(26)29)24-20(28)8-4-2-3-5-12-27;6-4-7-3-5-1-2-5;1-4(2)3(5)6;1-4(2)3/h3,5-7,9-13H,2,4,8,14H2,1H3,(H,24,28);4-5H,1-3H2;1-2H3,(H,5,6);1-3H3/b5-3+;;;
InChIKeyOLVWUBSKOUJFJD-PTPDRMABSA-N
MW644.75 g/mol
LogP3.76
Rot. Bonds11

About cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide

cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide (PubChem CID 153402987) has the molecular formula C32H45FN6O7 and a molecular weight of 644.75 g/mol. Its IUPAC name is cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide.

Molecular Properties

Compound Namecyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
PubChem CID153402987
Molecular FormulaC32H45FN6O7
Molecular Weight644.75 g/mol
Exact Mass644.33
IUPAC Namecyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
SMILESCN(C)C.CN(C)C(=O)O.Cn1c(Cn2cccc(NC(=O)CCC/C=C/C=O)c2=O)nc2cc(F)ccc21.O=COCC1CC1
InChIInChI=1S/C21H21FN4O3.C5H8O2.C3H7NO2.C3H9N/c1-25-18-10-9-15(22)13-17(18)23-19(25)14-26-11-6-7-16(21(26)29)24-20(28)8-4-2-3-5-12-27;6-4-7-3-5-1-2-5;1-4(2)3(5)6;1-4(2)3/h3,5-7,9-13H,2,4,8,14H2,1H3,(H,24,28);4-5H,1-3H2;1-2H3,(H,5,6);1-3H3/b5-3+;;;
InChIKeyOLVWUBSKOUJFJD-PTPDRMABSA-N
XLogP3.76
TPSA156.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
The IUPAC name of cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide (CID 153402987) is cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide.
What is the SMILES notation for cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
The canonical SMILES for cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide is CN(C)C.CN(C)C(=O)O.Cn1c(Cn2cccc(NC(=O)CCC/C=C/C=O)c2=O)nc2cc(F)ccc21.O=COCC1CC1.
What is the InChIKey of cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
The InChIKey is OLVWUBSKOUJFJD-PTPDRMABSA-N. The full InChI is InChI=1S/C21H21FN4O3.C5H8O2.C3H7NO2.C3H9N/c1-25-18-10-9-15(22)13-17(18)23-19(25)14-26-11-6-7-16(21(26)29)24-20(28)8-4-2-3-5-12-27;6-4-7-3-5-1-2-5;1-4(2)3(5)6;1-4(2)3/h3,5-7,9-13H,2,4,8,14H2,1H3,(H,24,28);4-5H,1-3H2;1-2H3,(H,5,6);1-3H3/b5-3+;;;.
What are the key properties of cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide?
cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide has a molecular weight of 644.75 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide is sourced from PubChem (CID 153402987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).