(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C38H45F2N7O2 — CID 68594137

IUPAC(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3ccncc3)nc3cc(N/C(=N/[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](CF)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C38H45F2N7O2/c1-23-31-17-26(38(31,2)3)18-33(23)45-37(46-16-14-42-28(21-39)22-46)43-27-6-8-30-34(19-27)44-35(25-9-12-41-13-10-25)47(36(30)48)15-11-24-5-7-29(49-4)20-32(24)40/h5-10,12-13,19-20,23,26,28,31,33,42H,11,14-18,21-22H2,1-4H3,(H,43,45)/t23-,26+,28-,31-,33-/m0/s1
InChIKeyMNWBAGKRPXOEMH-BRIFQNQUSA-N
MW669.82 g/mol
LogP5.93
Rot. Bonds8

About (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68594137) has the molecular formula C38H45F2N7O2 and a molecular weight of 669.82 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID68594137
Molecular FormulaC38H45F2N7O2
Molecular Weight669.82 g/mol
Exact Mass669.36
IUPAC Name(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3ccncc3)nc3cc(N/C(=N/[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](CF)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C38H45F2N7O2/c1-23-31-17-26(38(31,2)3)18-33(23)45-37(46-16-14-42-28(21-39)22-46)43-27-6-8-30-34(19-27)44-35(25-9-12-41-13-10-25)47(36(30)48)15-11-24-5-7-29(49-4)20-32(24)40/h5-10,12-13,19-20,23,26,28,31,33,42H,11,14-18,21-22H2,1-4H3,(H,43,45)/t23-,26+,28-,31-,33-/m0/s1
InChIKeyMNWBAGKRPXOEMH-BRIFQNQUSA-N
XLogP5.93
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68594137) is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(-c3ccncc3)nc3cc(N/C(=N/[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](CF)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is MNWBAGKRPXOEMH-BRIFQNQUSA-N. The full InChI is InChI=1S/C38H45F2N7O2/c1-23-31-17-26(38(31,2)3)18-33(23)45-37(46-16-14-42-28(21-39)22-46)43-27-6-8-30-34(19-27)44-35(25-9-12-41-13-10-25)47(36(30)48)15-11-24-5-7-29(49-4)20-32(24)40/h5-10,12-13,19-20,23,26,28,31,33,42H,11,14-18,21-22H2,1-4H3,(H,43,45)/t23-,26+,28-,31-,33-/m0/s1.
What are the key properties of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 669.82 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-4-ylquinazolin-7-yl]-3-(fluoromethyl)-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68594137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).