[2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H28Cl2F2N3OP — CID 143782592

About [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 143782592) has the molecular formula C25H28Cl2F2N3OP and a molecular weight of 526.40 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 143782592
• Molecular Formula: C25H28Cl2F2N3OP
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.13
• IUPAC Name: [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: O=C(N1CCc2ncc(C(F)(F)P)cc2C1)C12CCCC1CC(NCc1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C25H28Cl2F2N3OP/c26-20-4-3-15(8-21(20)27)12-30-19-10-17-2-1-6-24(17,11-19)23(33)32-7-5-22-16(14-32)9-18(13-31-22)25(28,29)34/h3-4,8-9,13,17,19,30H,1-2,5-7,10-12,14,34H2
• InChIKey: NXTGLKUFBGSWKO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 143782592) is [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is O=C(N1CCc2ncc(C(F)(F)P)cc2C1)C12CCCC1CC(NCc1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is NXTGLKUFBGSWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F2N3OP/c26-20-4-3-15(8-21(20)27)12-30-19-10-17-2-1-6-24(17,11-19)23(33)32-7-5-22-16(14-32)9-18(13-31-22)25(28,29)34/h3-4,8-9,13,17,19,30H,1-2,5-7,10-12,14,34H2.

What are the key properties of [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 526.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 143782592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).