[(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone

C31H33ClN4O2 — CID 70846854

About [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone

[(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 70846854) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
• PubChem CID: 70846854
• Molecular Formula: C31H33ClN4O2
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.23
• IUPAC Name: [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
• SMILES: O=C(c1cccc2c1CC[C@@H]2N1COc2c(Cl)cccc2C1)N1CCC2(CCN(c3ccncc3)CC2)C1
• InChI: InChI=1S/C31H33ClN4O2/c32-27-6-1-3-22-19-36(21-38-29(22)27)28-8-7-24-25(28)4-2-5-26(24)30(37)35-18-13-31(20-35)11-16-34(17-12-31)23-9-14-33-15-10-23/h1-6,9-10,14-15,28H,7-8,11-13,16-21H2/t28-/m0/s1
• InChIKey: QDNNCXHLAMVXFA-NDEPHWFRSA-N
• XLogP: 5.71
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?

The IUPAC name of [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone (CID 70846854) is [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

What is the SMILES notation for [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?

The canonical SMILES for [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone is O=C(c1cccc2c1CC[C@@H]2N1COc2c(Cl)cccc2C1)N1CCC2(CCN(c3ccncc3)CC2)C1.

What is the InChIKey of [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?

The InChIKey is QDNNCXHLAMVXFA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c32-27-6-1-3-22-19-36(21-38-29(22)27)28-8-7-24-25(28)4-2-5-26(24)30(37)35-18-13-31(20-35)11-16-34(17-12-31)23-9-14-33-15-10-23/h1-6,9-10,14-15,28H,7-8,11-13,16-21H2/t28-/m0/s1.

What are the key properties of [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?

[(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 529.08 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 70846854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).