(4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C32H30F2N6O3 — CID 177372723

About (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 177372723) has the molecular formula C32H30F2N6O3 and a molecular weight of 584.63 g/mol. Its IUPAC name is (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 177372723
• Molecular Formula: C32H30F2N6O3
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.23
• IUPAC Name: (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C32H30F2N6O3/c33-28-15-10-21(18-29(28)34)20-40-32(41)27-9-2-1-8-26(27)30(37-40)23-6-5-7-25(19-23)43-17-4-3-16-42-24-13-11-22(12-14-24)31-35-38-39-36-31/h1-2,5-7,10-15,18-19,26-27H,3-4,8-9,16-17,20H2,(H,35,36,38,39)/t26-,27+/m0/s1
• InChIKey: WEKHUSPBCUGINX-RRPNLBNLSA-N
• XLogP: 5.71
• TPSA: 105.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 177372723) is (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccc(F)c(F)c1.

What is the InChIKey of (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is WEKHUSPBCUGINX-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H30F2N6O3/c33-28-15-10-21(18-29(28)34)20-40-32(41)27-9-2-1-8-26(27)30(37-40)23-6-5-7-25(19-23)43-17-4-3-16-42-24-13-11-22(12-14-24)31-35-38-39-36-31/h1-2,5-7,10-15,18-19,26-27H,3-4,8-9,16-17,20H2,(H,35,36,38,39)/t26-,27+/m0/s1.

What are the key properties of (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

(4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 584.63 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-2-[(3,4-difluorophenyl)methyl]-4-[3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 177372723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).