1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one

C28H34N4O5 — CID 170075160

About 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one

1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one (PubChem CID 170075160) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one.

Molecular Properties

• Compound Name: 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one
• PubChem CID: 170075160
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one
• SMILES: O=C(C1CCC1)N1CC2(C1)Oc1ccc(C(O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O
• InChI: InChI=1S/C28H34N4O5/c33-22(15-31-11-10-18-4-1-2-5-21(18)14-31)13-29-25(34)20-8-9-24-23(12-20)30-27(36)28(37-24)16-32(17-28)26(35)19-6-3-7-19/h1-2,4-5,8-9,12,19,22,25,29,33-34H,3,6-7,10-11,13-17H2,(H,30,36)/t22-,25?/m0/s1
• InChIKey: RCEFFONGUCCDBM-XADRRFQNSA-N
• XLogP: 1.40
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one?

The IUPAC name of 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one (CID 170075160) is 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one.

What is the SMILES notation for 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one?

The canonical SMILES for 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one is O=C(C1CCC1)N1CC2(C1)Oc1ccc(C(O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O.

What is the InChIKey of 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one?

The InChIKey is RCEFFONGUCCDBM-XADRRFQNSA-N. The full InChI is InChI=1S/C28H34N4O5/c33-22(15-31-11-10-18-4-1-2-5-21(18)14-31)13-29-25(34)20-8-9-24-23(12-20)30-27(36)28(37-24)16-32(17-28)26(35)19-6-3-7-19/h1-2,4-5,8-9,12,19,22,25,29,33-34H,3,6-7,10-11,13-17H2,(H,30,36)/t22-,25?/m0/s1.

What are the key properties of 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one?

1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one has a molecular weight of 506.60 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one is sourced from PubChem (CID 170075160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).