2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide

C21H32N4O3 — CID 110234813

IUPAC2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)C(=O)N1Cc2ccccc2OC2(CCCN(C)CC2)C1
InChIInChI=1S/C21H32N4O3/c1-15(22)19(26)23-16(2)20(27)25-13-17-7-4-5-8-18(17)28-21(14-25)9-6-11-24(3)12-10-21/h4-5,7-8,15-16H,6,9-14,22H2,1-3H3,(H,23,26)
InChIKeyQKEAAQUWHWFKTQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide

2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 110234813) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide
PubChem CID110234813
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)C(=O)N1Cc2ccccc2OC2(CCCN(C)CC2)C1
InChIInChI=1S/C21H32N4O3/c1-15(22)19(26)23-16(2)20(27)25-13-17-7-4-5-8-18(17)28-21(14-25)9-6-11-24(3)12-10-21/h4-5,7-8,15-16H,6,9-14,22H2,1-3H3,(H,23,26)
InChIKeyQKEAAQUWHWFKTQ-UHFFFAOYSA-N
XLogP1.11
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide (CID 110234813) is 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide is CC(N)C(=O)NC(C)C(=O)N1Cc2ccccc2OC2(CCCN(C)CC2)C1.
What is the InChIKey of 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is QKEAAQUWHWFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-15(22)19(26)23-16(2)20(27)25-13-17-7-4-5-8-18(17)28-21(14-25)9-6-11-24(3)12-10-21/h4-5,7-8,15-16H,6,9-14,22H2,1-3H3,(H,23,26).
What are the key properties of 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide?
2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 388.51 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 110234813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).