1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione

C55H53Cl3FN7O5 — CID 167634042

IUPAC1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione
SMILESCOc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)N1CCN(C(=O)CC(=O)N2C[C@H](CC(C)C)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C55H53Cl3FN7O5/c1-33(2)24-41-31-65(32-46(35-9-11-37(56)12-10-35)66(41)40-16-13-38(57)14-17-40)51(68)28-50(67)63-20-22-64(23-21-63)55(69)43-18-8-34(25-48(43)71-4)26-49-60-29-36-30-61-54(52-45(59)6-5-7-47(52)70-3)44-27-39(58)15-19-42(44)53(36)62-49/h5-19,25,27,29,33,41,46H,20-24,26,28,30-32H2,1-4H3/t41-,46-/m0/s1
InChIKeyOFEVPLLYXURTLR-UYKAELIGSA-N
MW1017.43 g/mol
LogP10.38
Rot. Bonds12

About 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione

1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione (PubChem CID 167634042) has the molecular formula C55H53Cl3FN7O5 and a molecular weight of 1017.43 g/mol. Its IUPAC name is 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione
PubChem CID167634042
Molecular FormulaC55H53Cl3FN7O5
Molecular Weight1017.43 g/mol
Exact Mass1015.32
IUPAC Name1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione
SMILESCOc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)N1CCN(C(=O)CC(=O)N2C[C@H](CC(C)C)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C55H53Cl3FN7O5/c1-33(2)24-41-31-65(32-46(35-9-11-37(56)12-10-35)66(41)40-16-13-38(57)14-17-40)51(68)28-50(67)63-20-22-64(23-21-63)55(69)43-18-8-34(25-48(43)71-4)26-49-60-29-36-30-61-54(52-45(59)6-5-7-47(52)70-3)44-27-39(58)15-19-42(44)53(36)62-49/h5-19,25,27,29,33,41,46H,20-24,26,28,30-32H2,1-4H3/t41-,46-/m0/s1
InChIKeyOFEVPLLYXURTLR-UYKAELIGSA-N
XLogP10.38
TPSA120.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.43
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione?
The IUPAC name of 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione (CID 167634042) is 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione.
What is the SMILES notation for 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione?
The canonical SMILES for 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione is COc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)N1CCN(C(=O)CC(=O)N2C[C@H](CC(C)C)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione?
The InChIKey is OFEVPLLYXURTLR-UYKAELIGSA-N. The full InChI is InChI=1S/C55H53Cl3FN7O5/c1-33(2)24-41-31-65(32-46(35-9-11-37(56)12-10-35)66(41)40-16-13-38(57)14-17-40)51(68)28-50(67)63-20-22-64(23-21-63)55(69)43-18-8-34(25-48(43)71-4)26-49-60-29-36-30-61-54(52-45(59)6-5-7-47(52)70-3)44-27-39(58)15-19-42(44)53(36)62-49/h5-19,25,27,29,33,41,46H,20-24,26,28,30-32H2,1-4H3/t41-,46-/m0/s1.
What are the key properties of 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione?
1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione has a molecular weight of 1017.43 g/mol, XLogP of 10.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxybenzoyl]piperazin-1-yl]propane-1,3-dione is sourced from PubChem (CID 167634042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).