6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

C38H42FN5O5Si — CID 163290826

IUPAC6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(-c3cc4oc(=O)n(COCC[Si](C)(C)C)c4cc3C)cc3nc(N)ncc23)cc1
InChIInChI=1S/C38H42FN5O5Si/c1-24-17-33-34(49-38(45)44(33)23-48-15-16-50(4,5)6)19-29(24)30-18-32-31(20-41-37(40)42-32)36(35(30)39)43(21-25-7-11-27(46-2)12-8-25)22-26-9-13-28(47-3)14-10-26/h7-14,17-20H,15-16,21-23H2,1-6H3,(H2,40,41,42)
InChIKeyOCEKFALKWDDRAT-UHFFFAOYSA-N
MW695.87 g/mol
LogP7.77
Rot. Bonds13

About 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (PubChem CID 163290826) has the molecular formula C38H42FN5O5Si and a molecular weight of 695.87 g/mol. Its IUPAC name is 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
PubChem CID163290826
Molecular FormulaC38H42FN5O5Si
Molecular Weight695.87 g/mol
Exact Mass695.29
IUPAC Name6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(-c3cc4oc(=O)n(COCC[Si](C)(C)C)c4cc3C)cc3nc(N)ncc23)cc1
InChIInChI=1S/C38H42FN5O5Si/c1-24-17-33-34(49-38(45)44(33)23-48-15-16-50(4,5)6)19-29(24)30-18-32-31(20-41-37(40)42-32)36(35(30)39)43(21-25-7-11-27(46-2)12-8-25)22-26-9-13-28(47-3)14-10-26/h7-14,17-20H,15-16,21-23H2,1-6H3,(H2,40,41,42)
InChIKeyOCEKFALKWDDRAT-UHFFFAOYSA-N
XLogP7.77
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-[[(1S)-6-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 177251419
6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 176901327
6-[(2S)-3-amino-2-(dimethylamino)propyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one;2-[(2S)-2-(dimethylamino)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]isoindole-1,3-dione;hydrazine;hydrate
CID 167538165
N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide
CID 166460532
6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 176906653
1-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]pyrimidine-2,4-dione
CID 174059991
6-(4-amino-2,6-dichlorophenoxy)-3-methyl-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
CID 155637455
trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 175828739
sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride
CID 157180861
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-5,6-difluoro-3-(2-trimethylsilylethoxymethyl)-2H-quinazolin-4-one
CID 165406098
[6-methoxy-4-oxo-3-(2-trimethylsilylethoxymethyl)quinazolin-2-yl]methyl acetate
CID 156870463
7-[(4-methoxyphenyl)methyl]-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-10-amine
CID 170973127

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (CID 163290826) is 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2c(F)c(-c3cc4oc(=O)n(COCC[Si](C)(C)C)c4cc3C)cc3nc(N)ncc23)cc1.
What is the InChIKey of 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is OCEKFALKWDDRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O5Si/c1-24-17-33-34(49-38(45)44(33)23-48-15-16-50(4,5)6)19-29(24)30-18-32-31(20-41-37(40)42-32)36(35(30)39)43(21-25-7-11-27(46-2)12-8-25)22-26-9-13-28(47-3)14-10-26/h7-14,17-20H,15-16,21-23H2,1-6H3,(H2,40,41,42).
What are the key properties of 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 695.87 g/mol, XLogP of 7.77, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 163290826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).