(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C24H31N3O4 — CID 95800574

IUPAC(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)N[C@@H]1CN3CCC1CC3)NC2=O
InChIInChI=1S/C24H31N3O4/c1-30-17-4-5-18-21(11-17)31-24(26-23(18)29)12-15-2-3-16(24)10-19(15)22(28)25-20-13-27-8-6-14(20)7-9-27/h4-5,11,14-16,19-20H,2-3,6-10,12-13H2,1H3,(H,25,28)(H,26,29)/t15-,16-,19+,20-,24+/m1/s1
InChIKeyJZPKEUKJIURZGC-VEEBSXHGSA-N
MW425.53 g/mol
LogP2.16
Rot. Bonds3

About (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 95800574) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID95800574
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)N[C@@H]1CN3CCC1CC3)NC2=O
InChIInChI=1S/C24H31N3O4/c1-30-17-4-5-18-21(11-17)31-24(26-23(18)29)12-15-2-3-16(24)10-19(15)22(28)25-20-13-27-8-6-14(20)7-9-27/h4-5,11,14-16,19-20H,2-3,6-10,12-13H2,1H3,(H,25,28)(H,26,29)/t15-,16-,19+,20-,24+/m1/s1
InChIKeyJZPKEUKJIURZGC-VEEBSXHGSA-N
XLogP2.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Related Compounds

(1'R,2S,2'S,4'S)-N-cyclopropyl-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124801998
(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124782293
(1'R,2S,2'S,4'R)-7-methoxy-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800562
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382
(1'S,2R,4'R,5'R)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124804859
5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110220393
(1'S,2S,4'R,5'R)-7-methoxy-5'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124805136
(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124804861
(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069841
(1'S,2R,2'R,4'R)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124791444
(1'R,2R,2'R,4'S)-7-methoxy-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124804091
(1'R,2S,2'R,4'S)-7-methoxy-4-oxo-N-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124803712

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 95800574) is (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)N[C@@H]1CN3CCC1CC3)NC2=O.
What is the InChIKey of (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is JZPKEUKJIURZGC-VEEBSXHGSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-30-17-4-5-18-21(11-17)31-24(26-23(18)29)12-15-2-3-16(24)10-19(15)22(28)25-20-13-27-8-6-14(20)7-9-27/h4-5,11,14-16,19-20H,2-3,6-10,12-13H2,1H3,(H,25,28)(H,26,29)/t15-,16-,19+,20-,24+/m1/s1.
What are the key properties of (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 95800574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).