[(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid

C15H18ClN5O2 — CID 146485662

IUPAC[(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CCCN(c2cnc3nc(Cl)ccc3n2)CC1
InChIInChI=1S/C15H18ClN5O2/c1-20(15(22)23)10-3-2-7-21(8-6-10)13-9-17-14-11(18-13)4-5-12(16)19-14/h4-5,9-10H,2-3,6-8H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyGXYNFMYTXFBXCE-JTQLQIEISA-N
MW335.80 g/mol
LogP2.65
Rot. Bonds2

About [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid

[(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid (PubChem CID 146485662) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid
PubChem CID146485662
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name[(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CCCN(c2cnc3nc(Cl)ccc3n2)CC1
InChIInChI=1S/C15H18ClN5O2/c1-20(15(22)23)10-3-2-7-21(8-6-10)13-9-17-14-11(18-13)4-5-12(16)19-14/h4-5,9-10H,2-3,6-8H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyGXYNFMYTXFBXCE-JTQLQIEISA-N
XLogP2.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]azepan-4-yl]-methylcarbamic acid
CID 146485553
[1-(6-formylquinolin-2-yl)piperidin-4-yl]-methylcarbamic acid
CID 174209271
N-[1-(6-chloroquinoxalin-2-yl)piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 175651005
1-quinoxalin-2-ylazepane-4-carboxylic acid
CID 139695402
[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
CID 174212658
1-[1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 118114934
tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923
[1-(2-chloro-7-methylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477527
[1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-methylcarbamic acid
CID 87561204
1,1,3-trimethyl-3-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]urea
CID 166603310
[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477531
[1-[6-(3-carbamoylphenyl)-2-pyridinyl]piperidin-4-yl]-methylcarbamic acid
CID 67130428

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid?
The IUPAC name of [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid (CID 146485662) is [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid.
What is the SMILES notation for [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid?
The canonical SMILES for [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1CCCN(c2cnc3nc(Cl)ccc3n2)CC1.
What is the InChIKey of [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid?
The InChIKey is GXYNFMYTXFBXCE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClN5O2/c1-20(15(22)23)10-3-2-7-21(8-6-10)13-9-17-14-11(18-13)4-5-12(16)19-14/h4-5,9-10H,2-3,6-8H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid?
[(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid has a molecular weight of 335.80 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(6-chloropyrido[2,3-b]pyrazin-2-yl)azepan-4-yl]-methylcarbamic acid is sourced from PubChem (CID 146485662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).