N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide

C19H20ClN3O3 — CID 91782509

IUPACN-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide
SMILESCC(=O)N[C@@H]1[C@@H](NC(=O)c2cc(C)nc3c(Cl)cccc23)[C@H]2CCO[C@H]21
InChIInChI=1S/C19H20ClN3O3/c1-9-8-13(11-4-3-5-14(20)15(11)21-9)19(25)23-16-12-6-7-26-18(12)17(16)22-10(2)24/h3-5,8,12,16-18H,6-7H2,1-2H3,(H,22,24)(H,23,25)/t12-,16+,17-,18-/m1/s1
InChIKeyOSFLWKMFTWJJNA-QRVDHSFSSA-N
MW373.84 g/mol
LogP2.22
Rot. Bonds3

About N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide

N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide (PubChem CID 91782509) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide
PubChem CID91782509
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC NameN-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide
SMILESCC(=O)N[C@@H]1[C@@H](NC(=O)c2cc(C)nc3c(Cl)cccc23)[C@H]2CCO[C@H]21
InChIInChI=1S/C19H20ClN3O3/c1-9-8-13(11-4-3-5-14(20)15(11)21-9)19(25)23-16-12-6-7-26-18(12)17(16)22-10(2)24/h3-5,8,12,16-18H,6-7H2,1-2H3,(H,22,24)(H,23,25)/t12-,16+,17-,18-/m1/s1
InChIKeyOSFLWKMFTWJJNA-QRVDHSFSSA-N
XLogP2.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 91779867
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 133266590
N-butan-2-yl-8-chloro-2-methylquinoline-4-carboxamide
CID 53016160
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-4-carboxamide
CID 91766543
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methylquinoline-4-carboxamide
CID 60571804
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-3-methoxy-5-methylthiophene-2-carboxamide
CID 133268611
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,6-dichlorobenzamide
CID 66194783
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 91764327
7-chloro-N-cyclohexyl-2,8-dimethylquinoline-4-carboxamide
CID 17261236
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-thiophen-2-ylacetamide
CID 91766795
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide
CID 133267427
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-chloro-2-methylbenzamide
CID 107098242

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide (CID 91782509) is N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide is CC(=O)N[C@@H]1[C@@H](NC(=O)c2cc(C)nc3c(Cl)cccc23)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide?
The InChIKey is OSFLWKMFTWJJNA-QRVDHSFSSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-9-8-13(11-4-3-5-14(20)15(11)21-9)19(25)23-16-12-6-7-26-18(12)17(16)22-10(2)24/h3-5,8,12,16-18H,6-7H2,1-2H3,(H,22,24)(H,23,25)/t12-,16+,17-,18-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide?
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 91782509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).