(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

C24H33N3O4 — CID 98069827

IUPAC(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCN(C(C)C)CC1)NC2=O
InChIInChI=1S/C24H33N3O4/c1-15(2)26-8-10-27(11-9-26)23(29)20-12-17-5-4-16(20)14-24(17)25-22(28)19-7-6-18(30-3)13-21(19)31-24/h6-7,13,15-17,20H,4-5,8-12,14H2,1-3H3,(H,25,28)/t16-,17+,20+,24+/m1/s1
InChIKeyFFOCZTRFLMQFOT-ODNSNXTGSA-N
MW427.55 g/mol
LogP2.50
Rot. Bonds3

About (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 98069827) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID98069827
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCN(C(C)C)CC1)NC2=O
InChIInChI=1S/C24H33N3O4/c1-15(2)26-8-10-27(11-9-26)23(29)20-12-17-5-4-16(20)14-24(17)25-22(28)19-7-6-18(30-3)13-21(19)31-24/h6-7,13,15-17,20H,4-5,8-12,14H2,1-3H3,(H,25,28)/t16-,17+,20+,24+/m1/s1
InChIKeyFFOCZTRFLMQFOT-ODNSNXTGSA-N
XLogP2.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

(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
(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'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
5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110220393
(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
(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,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
(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'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124893853
7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220413
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (CID 98069827) is (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCN(C(C)C)CC1)NC2=O.
What is the InChIKey of (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is FFOCZTRFLMQFOT-ODNSNXTGSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-15(2)26-8-10-27(11-9-26)23(29)20-12-17-5-4-16(20)14-24(17)25-22(28)19-7-6-18(30-3)13-21(19)31-24/h6-7,13,15-17,20H,4-5,8-12,14H2,1-3H3,(H,25,28)/t16-,17+,20+,24+/m1/s1.
What are the key properties of (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 427.55 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 98069827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).