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

C37H48FN7O4 — CID 59710274

IUPAC(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(N3CCOCC3)nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(=O)N[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C37H48FN7O4/c1-22-20-44(21-33(46)39-22)35(41-31-17-25-16-29(23(31)2)37(25,3)4)40-26-7-9-28-32(18-26)42-36(43-12-14-49-15-13-43)45(34(28)47)11-10-24-6-8-27(48-5)19-30(24)38/h6-9,18-19,22-23,25,29,31H,10-17,20-21H2,1-5H3,(H,39,46)(H,40,41)/t22-,23-,25-,29+,31?/m0/s1
InChIKeyVDJPDNIKQIOYHB-BLKRMVBMSA-N
MW673.83 g/mol
LogP4.28
Rot. Bonds7

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

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710274) has the molecular formula C37H48FN7O4 and a molecular weight of 673.83 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID59710274
Molecular FormulaC37H48FN7O4
Molecular Weight673.83 g/mol
Exact Mass673.38
IUPAC Name(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(N3CCOCC3)nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(=O)N[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C37H48FN7O4/c1-22-20-44(21-33(46)39-22)35(41-31-17-25-16-29(23(31)2)37(25,3)4)40-26-7-9-28-32(18-26)42-36(43-12-14-49-15-13-43)45(34(28)47)11-10-24-6-8-27(48-5)19-30(24)38/h6-9,18-19,22-23,25,29,31H,10-17,20-21H2,1-5H3,(H,39,46)(H,40,41)/t22-,23-,25-,29+,31?/m0/s1
InChIKeyVDJPDNIKQIOYHB-BLKRMVBMSA-N
XLogP4.28
TPSA113.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-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 (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710274) is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(N3CCOCC3)nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(=O)N[C@@H](C)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is VDJPDNIKQIOYHB-BLKRMVBMSA-N. The full InChI is InChI=1S/C37H48FN7O4/c1-22-20-44(21-33(46)39-22)35(41-31-17-25-16-29(23(31)2)37(25,3)4)40-26-7-9-28-32(18-26)42-36(43-12-14-49-15-13-43)45(34(28)47)11-10-24-6-8-27(48-5)19-30(24)38/h6-9,18-19,22-23,25,29,31H,10-17,20-21H2,1-5H3,(H,39,46)(H,40,41)/t22-,23-,25-,29+,31?/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 673.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).