[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone

C24H19N3O3 — CID 7005666

IUPAC[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C24H19N3O3/c28-24(17-11-5-2-6-12-17)23-20(16-9-3-1-4-10-16)22(27(29)30)21-19-14-8-7-13-18(19)15-25-26(21)23/h1-15,20-23H/t20-,21-,22-,23+/m1/s1
InChIKeyAQNMCDPYPROWTM-ODAXIHTASA-N
MW397.43 g/mol
LogP4.07
Rot. Bonds4

About [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone

[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone (PubChem CID 7005666) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
PubChem CID7005666
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C24H19N3O3/c28-24(17-11-5-2-6-12-17)23-20(16-9-3-1-4-10-16)22(27(29)30)21-19-14-8-7-13-18(19)15-25-26(21)23/h1-15,20-23H/t20-,21-,22-,23+/m1/s1
InChIKeyAQNMCDPYPROWTM-ODAXIHTASA-N
XLogP4.07
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 124779055
[(1S,2S,3S,10bS)-2-[4-(dimethylamino)phenyl]-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 40904619
[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
CID 3469240
(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831273
14-ethyl-11-(4-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 90486682
(1R,11S,12R,16R)-11-benzoyl-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93140193
11-benzoyl-14-(2-methyl-4-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3395023
(1S,11S,12R,16R)-14-ethyl-11-(3-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98129704
(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831231
11-benzoyl-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3846876
11-benzoyl-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3676410
(1R,11S,12R,16S)-11-benzoyl-14-(3-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100849428

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The IUPAC name of [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone (CID 7005666) is [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The canonical SMILES for [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12.
What is the InChIKey of [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The InChIKey is AQNMCDPYPROWTM-ODAXIHTASA-N. The full InChI is InChI=1S/C24H19N3O3/c28-24(17-11-5-2-6-12-17)23-20(16-9-3-1-4-10-16)22(27(29)30)21-19-14-8-7-13-18(19)15-25-26(21)23/h1-15,20-23H/t20-,21-,22-,23+/m1/s1.
What are the key properties of [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
[(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone has a molecular weight of 397.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,10bR)-1-nitro-2-phenyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone is sourced from PubChem (CID 7005666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).