[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid

C18H22ClN3O5 — CID 155256888

IUPAC[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(NC(=O)C3CNc4cc(Cl)ccc4O3)(CC1)C[C@@H]2O
InChIInChI=1S/C18H22ClN3O5/c19-10-1-2-12-11(7-10)20-9-13(27-12)15(24)21-17-3-5-18(6-4-17,14(23)8-17)22-16(25)26/h1-2,7,13-14,20,22-23H,3-6,8-9H2,(H,21,24)(H,25,26)/t13?,14-,17?,18?/m0/s1
InChIKeyFYARYEAOZRGJOU-RVFVAPPNSA-N
MW395.84 g/mol
LogP1.71
Rot. Bonds3

About [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid

[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 155256888) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID155256888
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(NC(=O)C3CNc4cc(Cl)ccc4O3)(CC1)C[C@@H]2O
InChIInChI=1S/C18H22ClN3O5/c19-10-1-2-12-11(7-10)20-9-13(27-12)15(24)21-17-3-5-18(6-4-17,14(23)8-17)22-16(25)26/h1-2,7,13-14,20,22-23H,3-6,8-9H2,(H,21,24)(H,25,26)/t13?,14-,17?,18?/m0/s1
InChIKeyFYARYEAOZRGJOU-RVFVAPPNSA-N
XLogP1.71
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 155256888) is [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid is O=C(O)NC12CCC(NC(=O)C3CNc4cc(Cl)ccc4O3)(CC1)C[C@@H]2O.
What is the InChIKey of [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is FYARYEAOZRGJOU-RVFVAPPNSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c19-10-1-2-12-11(7-10)20-9-13(27-12)15(24)21-17-3-5-18(6-4-17,14(23)8-17)22-16(25)26/h1-2,7,13-14,20,22-23H,3-6,8-9H2,(H,21,24)(H,25,26)/t13?,14-,17?,18?/m0/s1.
What are the key properties of [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 395.84 g/mol, XLogP of 1.71, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 155256888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).