(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

C21H25NO4 — CID 124827469

IUPAC(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N4CCCOCC4)[C@@H]31)O2
InChIInChI=1S/C21H25NO4/c1-13-3-4-17-15(11-13)16(23)12-21(26-17)6-5-14-18(19(14)21)20(24)22-7-2-9-25-10-8-22/h3-4,11,14,18-19H,2,5-10,12H2,1H3/t14-,18+,19-,21+/m1/s1
InChIKeyNYSWLPWSMZXRCN-WBHLOVLFSA-N
MW355.43 g/mol
LogP2.60
Rot. Bonds1

About (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (PubChem CID 124827469) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.

Molecular Properties

Compound Name(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
PubChem CID124827469
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N4CCCOCC4)[C@@H]31)O2
InChIInChI=1S/C21H25NO4/c1-13-3-4-17-15(11-13)16(23)12-21(26-17)6-5-14-18(19(14)21)20(24)22-7-2-9-25-10-8-22/h3-4,11,14,18-19H,2,5-10,12H2,1H3/t14-,18+,19-,21+/m1/s1
InChIKeyNYSWLPWSMZXRCN-WBHLOVLFSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one with MolForge

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Related Compounds

(1'R,2R,5'R,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059717
(1'S,2S,5'S,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827185
(1'S,2S,5'S,6'S)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827184
(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059600
(1'R,2R,5'R,6'R)-6'-(4-hydroxypiperidine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059606
(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059611
(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559651
(1'R,2S,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559650
(1'S,2S,5'S,6'R)-N-cyclopentyl-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124827820
6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 110213643
(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124913708
(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124791528

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The IUPAC name of (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (CID 124827469) is (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.
What is the SMILES notation for (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The canonical SMILES for (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is Cc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N4CCCOCC4)[C@@H]31)O2.
What is the InChIKey of (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The InChIKey is NYSWLPWSMZXRCN-WBHLOVLFSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-3-4-17-15(11-13)16(23)12-21(26-17)6-5-14-18(19(14)21)20(24)22-7-2-9-25-10-8-22/h3-4,11,14,18-19H,2,5-10,12H2,1H3/t14-,18+,19-,21+/m1/s1.
What are the key properties of (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one has a molecular weight of 355.43 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is sourced from PubChem (CID 124827469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).