N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide

C22H27NO4 — CID 92703664

IUPACN-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCCCC1)O3
InChIInChI=1S/C22H27NO4/c1-4-13(2)23-21(25)20-14(3)18-16(26-20)8-9-17-19(18)15(24)12-22(27-17)10-6-5-7-11-22/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyLMWIUEBXJCGCPQ-ZDUSSCGKSA-N
MW369.46 g/mol
LogP4.94
Rot. Bonds3

About N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide

N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide (PubChem CID 92703664) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
PubChem CID92703664
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCCCC1)O3
InChIInChI=1S/C22H27NO4/c1-4-13(2)23-21(25)20-14(3)18-16(26-20)8-9-17-19(18)15(24)12-22(27-17)10-6-5-7-11-22/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyLMWIUEBXJCGCPQ-ZDUSSCGKSA-N
XLogP4.94
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide (CID 92703664) is N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide is CC[C@H](C)NC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCCCC1)O3.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
The InChIKey is LMWIUEBXJCGCPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-13(2)23-21(25)20-14(3)18-16(26-20)8-9-17-19(18)15(24)12-22(27-17)10-6-5-7-11-22/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide?
N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide has a molecular weight of 369.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 92703664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).