4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide

C40H41ClN4O5 — CID 158610430

IUPAC4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccc(OCC2CC2)cc1.O=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24N2O3.C18H17ClN2O2/c25-22(16-5-9-18(10-6-16)26-13-14-1-2-14)24-17-7-3-15(4-8-17)21-20-11-19(27-21)12-23-20;19-13-5-1-12(2-6-13)18(22)21-14-7-3-11(4-8-14)17-16-9-15(23-17)10-20-16/h3-10,14,19-21,23H,1-2,11-13H2,(H,24,25);1-8,15-17,20H,9-10H2,(H,21,22)/t19-,20-,21+;15-,16-,17+/m10/s1
InChIKeyHWTPTSRFXRIXQQ-KIQMTIRDSA-N
MW693.24 g/mol
LogP6.92
Rot. Bonds9

About 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide

4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide (PubChem CID 158610430) has the molecular formula C40H41ClN4O5 and a molecular weight of 693.24 g/mol. Its IUPAC name is 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
PubChem CID158610430
Molecular FormulaC40H41ClN4O5
Molecular Weight693.24 g/mol
Exact Mass692.28
IUPAC Name4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccc(OCC2CC2)cc1.O=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24N2O3.C18H17ClN2O2/c25-22(16-5-9-18(10-6-16)26-13-14-1-2-14)24-17-7-3-15(4-8-17)21-20-11-19(27-21)12-23-20;19-13-5-1-12(2-6-13)18(22)21-14-7-3-11(4-8-14)17-16-9-15(23-17)10-20-16/h3-10,14,19-21,23H,1-2,11-13H2,(H,24,25);1-8,15-17,20H,9-10H2,(H,21,22)/t19-,20-,21+;15-,16-,17+/m10/s1
InChIKeyHWTPTSRFXRIXQQ-KIQMTIRDSA-N
XLogP6.92
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide with MolForge

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Related Compounds

4-(cyclopropylmethoxy)-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
CID 118695720
6-methyl-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridine-3-carboxamide
CID 145006148
2-ethyl-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyrimidine-5-carboxamide
CID 118700342
4-[[4-(cyclopropylmethoxy)benzoyl]amino]benzamide
CID 60571619
N-[3-(4-chlorophenyl)oxetan-3-yl]-4-(cyclopropylmethoxy)benzamide
CID 166401808
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
4-[(carbamoylamino)methyl]-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 75371278
6-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridine-3-carboxamide;N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 162200597
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638
4-(cyclopropylmethoxy)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 60571631
4-(cyclopropylmethoxy)-N-(2H-tetrazol-5-yl)benzamide
CID 52885534
4-(cyclopropylmethoxy)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide
CID 86898305

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide (CID 158610430) is 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide is O=C(Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)c1ccc(OCC2CC2)cc1.O=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The InChIKey is HWTPTSRFXRIXQQ-KIQMTIRDSA-N. The full InChI is InChI=1S/C22H24N2O3.C18H17ClN2O2/c25-22(16-5-9-18(10-6-16)26-13-14-1-2-14)24-17-7-3-15(4-8-17)21-20-11-19(27-21)12-23-20;19-13-5-1-12(2-6-13)18(22)21-14-7-3-11(4-8-14)17-16-9-15(23-17)10-20-16/h3-10,14,19-21,23H,1-2,11-13H2,(H,24,25);1-8,15-17,20H,9-10H2,(H,21,22)/t19-,20-,21+;15-,16-,17+/m10/s1.
What are the key properties of 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide has a molecular weight of 693.24 g/mol, XLogP of 6.92, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide;4-(cyclopropylmethoxy)-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide is sourced from PubChem (CID 158610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).