(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C26H24ClFN4O4 — CID 169109286

About (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 169109286) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 g/mol. Its IUPAC name is (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

• Compound Name: (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 169109286
• Molecular Formula: C26H24ClFN4O4
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.15
• IUPAC Name: (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccc5c(c4)COCC5)c3)C2)O1
• InChI: InChI=1S/C26H24ClFN4O4/c27-20-4-5-21-22(23(20)28)26(36-25(34)30-21)7-1-8-31(15-26)24(33)19-11-29-32(13-19)12-16-2-3-17-6-9-35-14-18(17)10-16/h2-5,10-11,13H,1,6-9,12,14-15H2,(H,30,34)/t26-/m0/s1
• InChIKey: REBDOZLMOUDCDV-SANMLTNESA-N
• XLogP: 4.49
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The IUPAC name of (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 169109286) is (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

What is the SMILES notation for (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The canonical SMILES for (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3cnn(Cc4ccc5c(c4)COCC5)c3)C2)O1.

What is the InChIKey of (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The InChIKey is REBDOZLMOUDCDV-SANMLTNESA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c27-20-4-5-21-22(23(20)28)26(36-25(34)30-21)7-1-8-31(15-26)24(33)19-11-29-32(13-19)12-16-2-3-17-6-9-35-14-18(17)10-16/h2-5,10-11,13H,1,6-9,12,14-15H2,(H,30,34)/t26-/m0/s1.

What are the key properties of (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 510.95 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 169109286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).