N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide

C22H33N3O3 — CID 110213834

IUPACN-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCCC1CN1Cc2ccccc2OC2(CCOCC2)C1
InChIInChI=1S/C22H33N3O3/c1-17(2)23-21(26)25-11-5-7-19(25)15-24-14-18-6-3-4-8-20(18)28-22(16-24)9-12-27-13-10-22/h3-4,6,8,17,19H,5,7,9-16H2,1-2H3,(H,23,26)
InChIKeyVTXVQFLQMBQBMM-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.01
Rot. Bonds3

About N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide

N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 110213834) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID110213834
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCCC1CN1Cc2ccccc2OC2(CCOCC2)C1
InChIInChI=1S/C22H33N3O3/c1-17(2)23-21(26)25-11-5-7-19(25)15-24-14-18-6-3-4-8-20(18)28-22(16-24)9-12-27-13-10-22/h3-4,6,8,17,19H,5,7,9-16H2,1-2H3,(H,23,26)
InChIKeyVTXVQFLQMBQBMM-UHFFFAOYSA-N
XLogP3.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide (CID 110213834) is N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide is CC(C)NC(=O)N1CCCC1CN1Cc2ccccc2OC2(CCOCC2)C1.
What is the InChIKey of N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is VTXVQFLQMBQBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17(2)23-21(26)25-11-5-7-19(25)15-24-14-18-6-3-4-8-20(18)28-22(16-24)9-12-27-13-10-22/h3-4,6,8,17,19H,5,7,9-16H2,1-2H3,(H,23,26).
What are the key properties of N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide?
N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 110213834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).