5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide

C17H22ClFN2O3 — CID 135113034

IUPAC5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
SMILESC[C@@]1(NC(=O)c2cc(Cl)ccc2F)CCOC2(CCNCC2)[C@H]1O
InChIInChI=1S/C17H22ClFN2O3/c1-16(21-14(22)12-10-11(18)2-3-13(12)19)6-9-24-17(15(16)23)4-7-20-8-5-17/h2-3,10,15,20,23H,4-9H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyDDHRMLMJBMRJGM-JKSUJKDBSA-N
MW356.83 g/mol
LogP1.87
Rot. Bonds2

About 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide

5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide (PubChem CID 135113034) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
PubChem CID135113034
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
SMILESC[C@@]1(NC(=O)c2cc(Cl)ccc2F)CCOC2(CCNCC2)[C@H]1O
InChIInChI=1S/C17H22ClFN2O3/c1-16(21-14(22)12-10-11(18)2-3-13(12)19)6-9-24-17(15(16)23)4-7-20-8-5-17/h2-3,10,15,20,23H,4-9H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyDDHRMLMJBMRJGM-JKSUJKDBSA-N
XLogP1.87
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 154915717
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 154918558
2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride
CID 154915598
5-chloro-2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769264
5-chloro-2-fluoro-N-(3-methyloxan-3-yl)benzamide
CID 113347966
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 135117034
2-fluoro-5-hydroxy-N-(1-oxa-9-azaspiro[5.5]undecan-5-yl)benzamide
CID 137336157
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(methanesulfonamido)propanamide;hydrochloride
CID 154915504
2,4-dichloro-N-(4-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120567340
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
5-chloro-2-fluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 120557983
5-chloro-N-(2,3-dimethyloxolan-3-yl)-2-hydrazinylbenzamide
CID 114096341

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide (CID 135113034) is 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide is C[C@@]1(NC(=O)c2cc(Cl)ccc2F)CCOC2(CCNCC2)[C@H]1O.
What is the InChIKey of 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The InChIKey is DDHRMLMJBMRJGM-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-16(21-14(22)12-10-11(18)2-3-13(12)19)6-9-24-17(15(16)23)4-7-20-8-5-17/h2-3,10,15,20,23H,4-9H2,1H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide has a molecular weight of 356.83 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide is sourced from PubChem (CID 135113034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).