2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide

C31H32ClFN4O3 — CID 59505694

About 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide

2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 59505694) has the molecular formula C31H32ClFN4O3 and a molecular weight of 563.07 g/mol. Its IUPAC name is 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
• PubChem CID: 59505694
• Molecular Formula: C31H32ClFN4O3
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.21
• IUPAC Name: 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
• SMILES: O=C(N[C@@H]1CCOc2cc(F)c(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21)c1ccccc1Cl
• InChI: InChI=1S/C31H32ClFN4O3/c32-25-4-2-1-3-22(25)29(38)35-27-7-18-40-28-20-26(33)23(19-24(27)28)30(39)37-16-10-31(11-17-37)8-14-36(15-9-31)21-5-12-34-13-6-21/h1-6,12-13,19-20,27H,7-11,14-18H2,(H,35,38)/t27-/m1/s1
• InChIKey: NCPGDYYPSVWHPP-HHHXNRCGSA-N
• XLogP: 5.65
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?

The IUPAC name of 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 59505694) is 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide is O=C(N[C@@H]1CCOc2cc(F)c(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?

The InChIKey is NCPGDYYPSVWHPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32ClFN4O3/c32-25-4-2-1-3-22(25)29(38)35-27-7-18-40-28-20-26(33)23(19-24(27)28)30(39)37-16-10-31(11-17-37)8-14-36(15-9-31)21-5-12-34-13-6-21/h1-6,12-13,19-20,27H,7-11,14-18H2,(H,35,38)/t27-/m1/s1.

What are the key properties of 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?

2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 563.07 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(4R)-7-fluoro-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 59505694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).