N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

C40H42FN7O — CID 21103179

IUPACN-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc2c1
InChIInChI=1S/C40H42FN7O/c1-3-47(4-2)23-20-42-40(49)31-14-16-33-35(24-31)44-38(37(43-33)28-8-6-5-7-9-28)29-12-10-27(11-13-29)26-48-21-18-30(19-22-48)39-45-34-17-15-32(41)25-36(34)46-39/h5-17,24-25,30H,3-4,18-23,26H2,1-2H3,(H,42,49)(H,45,46)
InChIKeyGELXBBQVTGQHAC-UHFFFAOYSA-N
MW655.82 g/mol
LogP7.43
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (PubChem CID 21103179) has the molecular formula C40H42FN7O and a molecular weight of 655.82 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
PubChem CID21103179
Molecular FormulaC40H42FN7O
Molecular Weight655.82 g/mol
Exact Mass655.34
IUPAC NameN-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc2c1
InChIInChI=1S/C40H42FN7O/c1-3-47(4-2)23-20-42-40(49)31-14-16-33-35(24-31)44-38(37(43-33)28-8-6-5-7-9-28)29-12-10-27(11-13-29)26-48-21-18-30(19-22-48)39-45-34-17-15-32(41)25-36(34)46-39/h5-17,24-25,30H,3-4,18-23,26H2,1-2H3,(H,42,49)(H,45,46)
InChIKeyGELXBBQVTGQHAC-UHFFFAOYSA-N
XLogP7.43
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (CID 21103179) is N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)nc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The InChIKey is GELXBBQVTGQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O/c1-3-47(4-2)23-20-42-40(49)31-14-16-33-35(24-31)44-38(37(43-33)28-8-6-5-7-9-28)29-12-10-27(11-13-29)26-48-21-18-30(19-22-48)39-45-34-17-15-32(41)25-36(34)46-39/h5-17,24-25,30H,3-4,18-23,26H2,1-2H3,(H,42,49)(H,45,46).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide has a molecular weight of 655.82 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 21103179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).