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

C33H42FN5O3 — CID 70899889

IUPAC(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
SMILESCOc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCO[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C33H42FN5O3/c1-20-18-38(12-13-42-20)32(37-29-15-23-14-27(21(29)2)33(23,3)4)36-24-7-9-26-30(16-24)35-19-39(31(26)40)11-10-22-6-8-25(41-5)17-28(22)34/h6-9,16-17,19-21,23,27,29H,10-15,18H2,1-5H3,(H,36,37)/t20-,21-,23-,27+,29?/m0/s1
InChIKeyVNWULACAFIAGMS-YOKUSKGWSA-N
MW575.73 g/mol
LogP5.35
Rot. Bonds6

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

(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide (PubChem CID 70899889) has the molecular formula C33H42FN5O3 and a molecular weight of 575.73 g/mol. Its IUPAC name is (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide.

Molecular Properties

Compound Name(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
PubChem CID70899889
Molecular FormulaC33H42FN5O3
Molecular Weight575.73 g/mol
Exact Mass575.33
IUPAC Name(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
SMILESCOc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCO[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C33H42FN5O3/c1-20-18-38(12-13-42-20)32(37-29-15-23-14-27(21(29)2)33(23,3)4)36-24-7-9-26-30(16-24)35-19-39(31(26)40)11-10-22-6-8-25(41-5)17-28(22)34/h6-9,16-17,19-21,23,27,29H,10-15,18H2,1-5H3,(H,36,37)/t20-,21-,23-,27+,29?/m0/s1
InChIKeyVNWULACAFIAGMS-YOKUSKGWSA-N
XLogP5.35
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
CID 69057563
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 59710409
(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69061595
(8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 143055476
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-4-pentan-3-yl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68594130
(3S,5R)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710280
(3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 21027501
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-4-(3-methoxypropyl)-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710260
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 58620036
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide
CID 143055470
(3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 21027502
(3S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69211550

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide?
The IUPAC name of (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide (CID 70899889) is (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide.
What is the SMILES notation for (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide?
The canonical SMILES for (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCO[C@@H](C)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide?
The InChIKey is VNWULACAFIAGMS-YOKUSKGWSA-N. The full InChI is InChI=1S/C33H42FN5O3/c1-20-18-38(12-13-42-20)32(37-29-15-23-14-27(21(29)2)33(23,3)4)36-24-7-9-26-30(16-24)35-19-39(31(26)40)11-10-22-6-8-25(41-5)17-28(22)34/h6-9,16-17,19-21,23,27,29H,10-15,18H2,1-5H3,(H,36,37)/t20-,21-,23-,27+,29?/m0/s1.
What are the key properties of (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide?
(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide has a molecular weight of 575.73 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide is sourced from PubChem (CID 70899889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).