(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C37H47FN8O2 — CID 136511450

IUPAC(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCC[C@H]1CN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4ncc[nH]4)nc3c2)CCN1
InChIInChI=1S/C37H47FN8O2/c1-6-25-21-45(16-14-39-25)36(44-31-18-24-17-29(22(31)2)37(24,3)4)42-26-8-10-28-32(19-26)43-34(33-40-12-13-41-33)46(35(28)47)15-11-23-7-9-27(48-5)20-30(23)38/h7-10,12-13,19-20,22,24-25,29,31,39H,6,11,14-18,21H2,1-5H3,(H,40,41)(H,42,44)/t22-,24+,25-,29-,31-/m0/s1
InChIKeyBOXMEYIQGNHREJ-AGQBSPQCSA-N
MW654.84 g/mol
LogP5.70
Rot. Bonds8

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

(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 136511450) has the molecular formula C37H47FN8O2 and a molecular weight of 654.84 g/mol. Its IUPAC name is (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID136511450
Molecular FormulaC37H47FN8O2
Molecular Weight654.84 g/mol
Exact Mass654.38
IUPAC Name(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCC[C@H]1CN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4ncc[nH]4)nc3c2)CCN1
InChIInChI=1S/C37H47FN8O2/c1-6-25-21-45(16-14-39-25)36(44-31-18-24-17-29(22(31)2)37(24,3)4)42-26-8-10-28-32(19-26)43-34(33-40-12-13-41-33)46(35(28)47)15-11-23-7-9-27(48-5)20-30(23)38/h7-10,12-13,19-20,22,24-25,29,31,39H,6,11,14-18,21H2,1-5H3,(H,40,41)(H,42,44)/t22-,24+,25-,29-,31-/m0/s1
InChIKeyBOXMEYIQGNHREJ-AGQBSPQCSA-N
XLogP5.70
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 136511450) is (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CC[C@H]1CN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4ncc[nH]4)nc3c2)CCN1.
What is the InChIKey of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is BOXMEYIQGNHREJ-AGQBSPQCSA-N. The full InChI is InChI=1S/C37H47FN8O2/c1-6-25-21-45(16-14-39-25)36(44-31-18-24-17-29(22(31)2)37(24,3)4)42-26-8-10-28-32(19-26)43-34(33-40-12-13-41-33)46(35(28)47)15-11-23-7-9-27(48-5)20-30(23)38/h7-10,12-13,19-20,22,24-25,29,31,39H,6,11,14-18,21H2,1-5H3,(H,40,41)(H,42,44)/t22-,24+,25-,29-,31-/m0/s1.
What are the key properties of (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 654.84 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-4-oxoquinazolin-7-yl]-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 136511450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).