(1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

C42H39FN6O7 — CID 159898391

IUPAC(1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1CN=C(Cc2ccc(F)c(C(=O)N3CCN(CCCOc4ccc5c([N+](=O)[O-])ccc(N6C(=O)[C@H]7[C@H]8CC[C@H](C8)N7C6=O)c5c4)CC3)c2)c2ccccc21
InChIInChI=1S/C42H39FN6O7/c43-34-11-6-25(21-35-29-4-1-2-5-31(29)38(50)24-44-35)20-33(34)40(51)46-17-15-45(16-18-46)14-3-19-56-28-9-10-30-32(23-28)36(12-13-37(30)49(54)55)48-41(52)39-26-7-8-27(22-26)47(39)42(48)53/h1-2,4-6,9-13,20,23,26-27,39H,3,7-8,14-19,21-22,24H2/t26-,27+,39+/m0/s1
InChIKeyNVQIVAMQZLKDIH-IUMKUGRESA-N
MW758.81 g/mol
LogP5.66
Rot. Bonds10

About (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 159898391) has the molecular formula C42H39FN6O7 and a molecular weight of 758.81 g/mol. Its IUPAC name is (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID159898391
Molecular FormulaC42H39FN6O7
Molecular Weight758.81 g/mol
Exact Mass758.29
IUPAC Name(1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1CN=C(Cc2ccc(F)c(C(=O)N3CCN(CCCOc4ccc5c([N+](=O)[O-])ccc(N6C(=O)[C@H]7[C@H]8CC[C@H](C8)N7C6=O)c5c4)CC3)c2)c2ccccc21
InChIInChI=1S/C42H39FN6O7/c43-34-11-6-25(21-35-29-4-1-2-5-31(29)38(50)24-44-35)20-33(34)40(51)46-17-15-45(16-18-46)14-3-19-56-28-9-10-30-32(23-28)36(12-13-37(30)49(54)55)48-41(52)39-26-7-8-27(22-26)47(39)42(48)53/h1-2,4-6,9-13,20,23,26-27,39H,3,7-8,14-19,21-22,24H2/t26-,27+,39+/m0/s1
InChIKeyNVQIVAMQZLKDIH-IUMKUGRESA-N
XLogP5.66
TPSA145.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.81
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 159898391) is (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1CN=C(Cc2ccc(F)c(C(=O)N3CCN(CCCOc4ccc5c([N+](=O)[O-])ccc(N6C(=O)[C@H]7[C@H]8CC[C@H](C8)N7C6=O)c5c4)CC3)c2)c2ccccc21.
What is the InChIKey of (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NVQIVAMQZLKDIH-IUMKUGRESA-N. The full InChI is InChI=1S/C42H39FN6O7/c43-34-11-6-25(21-35-29-4-1-2-5-31(29)38(50)24-44-35)20-33(34)40(51)46-17-15-45(16-18-46)14-3-19-56-28-9-10-30-32(23-28)36(12-13-37(30)49(54)55)48-41(52)39-26-7-8-27(22-26)47(39)42(48)53/h1-2,4-6,9-13,20,23,26-27,39H,3,7-8,14-19,21-22,24H2/t26-,27+,39+/m0/s1.
What are the key properties of (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 758.81 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-4-[7-[3-[4-[2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]-4-nitronaphthalen-1-yl]-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 159898391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).