(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide

C29H32FN3O8 — CID 169127198

IUPAC(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide
SMILESCOCCN1C(=O)c2oc3cc(C(=O)NC4(C)COC4)ccc3c2OC[C@@]1(C)C(=O)NCc1c(F)cccc1OC
InChIInChI=1S/C29H32FN3O8/c1-28(14-39-15-28)32-25(34)17-8-9-18-22(12-17)41-24-23(18)40-16-29(2,33(26(24)35)10-11-37-3)27(36)31-13-19-20(30)6-5-7-21(19)38-4/h5-9,12H,10-11,13-16H2,1-4H3,(H,31,36)(H,32,34)/t29-/m0/s1
InChIKeyKPUWAMXFSHUUTG-LJAQVGFWSA-N
MW569.59 g/mol
LogP2.66
Rot. Bonds9

About (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide

(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide (PubChem CID 169127198) has the molecular formula C29H32FN3O8 and a molecular weight of 569.59 g/mol. Its IUPAC name is (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide
PubChem CID169127198
Molecular FormulaC29H32FN3O8
Molecular Weight569.59 g/mol
Exact Mass569.22
IUPAC Name(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide
SMILESCOCCN1C(=O)c2oc3cc(C(=O)NC4(C)COC4)ccc3c2OC[C@@]1(C)C(=O)NCc1c(F)cccc1OC
InChIInChI=1S/C29H32FN3O8/c1-28(14-39-15-28)32-25(34)17-8-9-18-22(12-17)41-24-23(18)40-16-29(2,33(26(24)35)10-11-37-3)27(36)31-13-19-20(30)6-5-7-21(19)38-4/h5-9,12H,10-11,13-16H2,1-4H3,(H,31,36)(H,32,34)/t29-/m0/s1
InChIKeyKPUWAMXFSHUUTG-LJAQVGFWSA-N
XLogP2.66
TPSA128.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide?
The IUPAC name of (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide (CID 169127198) is (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide is COCCN1C(=O)c2oc3cc(C(=O)NC4(C)COC4)ccc3c2OC[C@@]1(C)C(=O)NCc1c(F)cccc1OC.
What is the InChIKey of (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide?
The InChIKey is KPUWAMXFSHUUTG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32FN3O8/c1-28(14-39-15-28)32-25(34)17-8-9-18-22(12-17)41-24-23(18)40-16-29(2,33(26(24)35)10-11-37-3)27(36)31-13-19-20(30)6-5-7-21(19)38-4/h5-9,12H,10-11,13-16H2,1-4H3,(H,31,36)(H,32,34)/t29-/m0/s1.
What are the key properties of (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide?
(3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(2-fluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-8-N-(3-methyloxetan-3-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3,8-dicarboxamide is sourced from PubChem (CID 169127198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).