methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate

C21H26FN3O4 — CID 122449352

IUPACmethyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1cc2c(cn1)COc1cc(OC[C@@](C)(N)CC(C)C)c(F)cc1-2
InChIInChI=1S/C21H26FN3O4/c1-12(2)8-21(3,23)11-29-18-7-17-15(5-16(18)22)14-6-19(25-20(26)27-4)24-9-13(14)10-28-17/h5-7,9,12H,8,10-11,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1
InChIKeyPVLYAIYHNLDASO-NRFANRHFSA-N
MW403.45 g/mol
LogP4.10
Rot. Bonds6

About methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate

methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate (PubChem CID 122449352) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
PubChem CID122449352
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Namemethyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1cc2c(cn1)COc1cc(OC[C@@](C)(N)CC(C)C)c(F)cc1-2
InChIInChI=1S/C21H26FN3O4/c1-12(2)8-21(3,23)11-29-18-7-17-15(5-16(18)22)14-6-19(25-20(26)27-4)24-9-13(14)10-28-17/h5-7,9,12H,8,10-11,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1
InChIKeyPVLYAIYHNLDASO-NRFANRHFSA-N
XLogP4.10
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate with MolForge

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Related Compounds

N-[8-[(2R)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520651
N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134324046
N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520625
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324061
[8-(2-amino-2,4-dimethylpentoxy)-7-fluoro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324088
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
CID 158710575
N-[9-chloro-8-(4-methylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]acetamide
CID 151770531
methyl N-[8-[(2S)-2-amino-4-methylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530895
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 118429813
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane
CID 144806662

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate (CID 122449352) is methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate is COC(=O)Nc1cc2c(cn1)COc1cc(OC[C@@](C)(N)CC(C)C)c(F)cc1-2.
What is the InChIKey of methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate?
The InChIKey is PVLYAIYHNLDASO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-12(2)8-21(3,23)11-29-18-7-17-15(5-16(18)22)14-6-19(25-20(26)27-4)24-9-13(14)10-28-17/h5-7,9,12H,8,10-11,23H2,1-4H3,(H,24,25,26)/t21-/m0/s1.
What are the key properties of methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate?
methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate has a molecular weight of 403.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 122449352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).