(4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C27H27ClN6O4 — CID 145303920

About (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

(4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 145303920) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• PubChem CID: 145303920
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• SMILES: Nc1ccc2c(c1)NC(=O)CCCC[C@H](C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1
• InChI: InChI=1S/C27H27ClN6O4/c28-15-5-8-20-19(11-15)27(38-26(37)33-20)9-10-34(14-27)25(36)18-3-1-2-4-23(35)31-21-12-16(29)6-7-17(21)22-13-30-24(18)32-22/h5-8,11-13,18H,1-4,9-10,14,29H2,(H,30,32)(H,31,35)(H,33,37)/t18-,27-/m0/s1
• InChIKey: CLJNUNWBOBUZEF-MYUZEXMDSA-N
• XLogP: 4.60
• TPSA: 142.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The IUPAC name of (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 145303920) is (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

What is the SMILES notation for (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The canonical SMILES for (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1ccc2c(c1)NC(=O)CCCC[C@H](C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1.

What is the InChIKey of (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The InChIKey is CLJNUNWBOBUZEF-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c28-15-5-8-20-19(11-15)27(38-26(37)33-20)9-10-34(14-27)25(36)18-3-1-2-4-23(35)31-21-12-16(29)6-7-17(21)22-13-30-24(18)32-22/h5-8,11-13,18H,1-4,9-10,14,29H2,(H,30,32)(H,31,35)(H,33,37)/t18-,27-/m0/s1.

What are the key properties of (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

(4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 535.00 g/mol, XLogP of 4.60, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 145303920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).