4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C25H25FN6O2 — CID 129261855

IUPAC4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILES[H]/N=C/N1/C(=N/[H])CC[C@@H]2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC[C@@H]21
InChIInChI=1S/C25H25FN6O2/c26-20-7-5-15(12-21-17-3-1-2-4-18(17)24(33)30-29-21)11-19(20)25(34)31-10-9-22-16(13-31)6-8-23(28)32(22)14-27/h1-5,7,11,14,16,22,27-28H,6,8-10,12-13H2,(H,30,33)/b27-14+,28-23+/t16-,22+/m1/s1
InChIKeyNXQRYAFCSATXPX-RKFAKETLSA-N
MW460.51 g/mol
LogP3.16
Rot. Bonds4

About 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 129261855) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID129261855
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILES[H]/N=C/N1/C(=N/[H])CC[C@@H]2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC[C@@H]21
InChIInChI=1S/C25H25FN6O2/c26-20-7-5-15(12-21-17-3-1-2-4-18(17)24(33)30-29-21)11-19(20)25(34)31-10-9-22-16(13-31)6-8-23(28)32(22)14-27/h1-5,7,11,14,16,22,27-28H,6,8-10,12-13H2,(H,30,33)/b27-14+,28-23+/t16-,22+/m1/s1
InChIKeyNXQRYAFCSATXPX-RKFAKETLSA-N
XLogP3.16
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56833021
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
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CID 167984981
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CID 70255977
4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 123269411
4-[[4-fluoro-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 56649695
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 129261855) is 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is [H]/N=C/N1/C(=N/[H])CC[C@@H]2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC[C@@H]21.
What is the InChIKey of 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is NXQRYAFCSATXPX-RKFAKETLSA-N. The full InChI is InChI=1S/C25H25FN6O2/c26-20-7-5-15(12-21-17-3-1-2-4-18(17)24(33)30-29-21)11-19(20)25(34)31-10-9-22-16(13-31)6-8-23(28)32(22)14-27/h1-5,7,11,14,16,22,27-28H,6,8-10,12-13H2,(H,30,33)/b27-14+,28-23+/t16-,22+/m1/s1.
What are the key properties of 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 460.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 129261855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).