8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate

C45H56F2N6O6 — CID 160788030

IUPAC8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1)NC(=O)OC(C)(C)C.CC(C)CC(C)(N)COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1
InChIInChI=1S/C25H32FN3O4.C20H24FN3O2/c1-15(2)11-25(6,28-23(31)33-24(3,4)5)14-32-16-8-9-17-20(10-16)29(7)22(30)18-12-27-13-19(26)21(17)18;1-12(2)8-20(3,22)11-26-13-5-6-14-17(7-13)24(4)19(25)15-9-23-10-16(21)18(14)15/h8-10,12-13,15H,11,14H2,1-7H3,(H,28,31);5-7,9-10,12H,8,11,22H2,1-4H3
InChIKeySBLVJEMCAJQUEE-UHFFFAOYSA-N
MW814.98 g/mol
LogP8.30
Rot. Bonds11

About 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate

8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 160788030) has the molecular formula C45H56F2N6O6 and a molecular weight of 814.98 g/mol. Its IUPAC name is 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Name8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate
PubChem CID160788030
Molecular FormulaC45H56F2N6O6
Molecular Weight814.98 g/mol
Exact Mass814.42
IUPAC Name8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1)NC(=O)OC(C)(C)C.CC(C)CC(C)(N)COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1
InChIInChI=1S/C25H32FN3O4.C20H24FN3O2/c1-15(2)11-25(6,28-23(31)33-24(3,4)5)14-32-16-8-9-17-20(10-16)29(7)22(30)18-12-27-13-19(26)21(17)18;1-12(2)8-20(3,22)11-26-13-5-6-14-17(7-13)24(4)19(25)15-9-23-10-16(21)18(14)15/h8-10,12-13,15H,11,14H2,1-7H3,(H,28,31);5-7,9-10,12H,8,11,22H2,1-4H3
InChIKeySBLVJEMCAJQUEE-UHFFFAOYSA-N
XLogP8.30
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 123504189
8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
CID 73213955
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
tert-butyl N-[(2S)-1-(2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710415
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 158315907
tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710350
[4-[5-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamic acid
CID 118420181
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901
tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135284793
tert-butyl N-[1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 123323558
tert-butyl N-[(2S)-2,4-dimethyl-1-[(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)oxy]pentan-2-yl]carbamate
CID 140958439

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate (CID 160788030) is 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1)NC(=O)OC(C)(C)C.CC(C)CC(C)(N)COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1.
What is the InChIKey of 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is SBLVJEMCAJQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4.C20H24FN3O2/c1-15(2)11-25(6,28-23(31)33-24(3,4)5)14-32-16-8-9-17-20(10-16)29(7)22(30)18-12-27-13-19(26)21(17)18;1-12(2)8-20(3,22)11-26-13-5-6-14-17(7-13)24(4)19(25)15-9-23-10-16(21)18(14)15/h8-10,12-13,15H,11,14H2,1-7H3,(H,28,31);5-7,9-10,12H,8,11,22H2,1-4H3.
What are the key properties of 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate?
8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 814.98 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 160788030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).