ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline

C30H47FN4O — CID 143611058

IUPACethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline
SMILESCC.CC.CC.CC.COc1ccc(N2C[C@@H]3CC[C@H]2CCN3c2ncc3cc(F)ccc3n2)cc1
InChIInChI=1S/C22H23FN4O.4C2H6/c1-28-20-7-5-17(6-8-20)27-14-19-4-3-18(27)10-11-26(19)22-24-13-15-12-16(23)2-9-21(15)25-22;4*1-2/h2,5-9,12-13,18-19H,3-4,10-11,14H2,1H3;4*1-2H3/t18-,19-;;;;/m0..../s1
InChIKeyHAWDCAXVZMXTIE-RETBTPSGSA-N
MW498.73 g/mol
LogP8.13
Rot. Bonds3

About ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline

ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline (PubChem CID 143611058) has the molecular formula C30H47FN4O and a molecular weight of 498.73 g/mol. Its IUPAC name is ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline.

Molecular Properties

Compound Nameethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline
PubChem CID143611058
Molecular FormulaC30H47FN4O
Molecular Weight498.73 g/mol
Exact Mass498.37
IUPAC Nameethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline
SMILESCC.CC.CC.CC.COc1ccc(N2C[C@@H]3CC[C@H]2CCN3c2ncc3cc(F)ccc3n2)cc1
InChIInChI=1S/C22H23FN4O.4C2H6/c1-28-20-7-5-17(6-8-20)27-14-19-4-3-18(27)10-11-26(19)22-24-13-15-12-16(23)2-9-21(15)25-22;4*1-2/h2,5-9,12-13,18-19H,3-4,10-11,14H2,1H3;4*1-2H3/t18-,19-;;;;/m0..../s1
InChIKeyHAWDCAXVZMXTIE-RETBTPSGSA-N
XLogP8.13
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-diazabicyclo[3.2.2]nonan-2-yl)-6-fluoroquinazoline
CID 70307993
[(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 163488753
2-(5,6-dimethyl-1,4-diazepan-1-yl)-6-fluoroquinazoline
CID 59527668
[4-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 42248070
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964000
1-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57363347
1-cyclopropyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 54924501
1-cyclopropyl-3-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 60836616
(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 68996228
(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
CID 72859855
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53106979
(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 10133870

Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline?
The IUPAC name of ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline (CID 143611058) is ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline.
What is the SMILES notation for ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline?
The canonical SMILES for ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline is CC.CC.CC.CC.COc1ccc(N2C[C@@H]3CC[C@H]2CCN3c2ncc3cc(F)ccc3n2)cc1.
What is the InChIKey of ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline?
The InChIKey is HAWDCAXVZMXTIE-RETBTPSGSA-N. The full InChI is InChI=1S/C22H23FN4O.4C2H6/c1-28-20-7-5-17(6-8-20)27-14-19-4-3-18(27)10-11-26(19)22-24-13-15-12-16(23)2-9-21(15)25-22;4*1-2/h2,5-9,12-13,18-19H,3-4,10-11,14H2,1H3;4*1-2H3/t18-,19-;;;;/m0..../s1.
What are the key properties of ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline?
ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline has a molecular weight of 498.73 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline is sourced from PubChem (CID 143611058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).