[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C67H71F2N5O6 — CID 143427539

IUPAC[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCC(COC(=O)c4ccc5c(C6CCCCC6)c6n(c5c4)CC(C(=O)N4CCCC(F)C4)=Cc4ccccc4-6)CC3)c3n(c2c1)CC(C(=O)N1CC=C(N2CCCC(F)C2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C67H71F2N5O6/c1-79-66(77)47-23-25-57-58(35-47)73-37-49(64(75)70-31-27-53(28-32-70)71-29-9-15-51(68)39-71)33-45-13-5-8-18-55(45)63(73)61(57)44-21-19-42(20-22-44)41-80-67(78)48-24-26-56-59(36-48)74-38-50(65(76)72-30-10-16-52(69)40-72)34-46-14-6-7-17-54(46)62(74)60(56)43-11-3-2-4-12-43/h5-8,13-14,17-18,23-27,33-36,42-44,51-52H,2-4,9-12,15-16,19-22,28-32,37-41H2,1H3
InChIKeyUXMOZXALDNYBMU-UHFFFAOYSA-N
MW1080.33 g/mol
LogP13.20
Rot. Bonds9

About [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 143427539) has the molecular formula C67H71F2N5O6 and a molecular weight of 1080.33 g/mol. Its IUPAC name is [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Name[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID143427539
Molecular FormulaC67H71F2N5O6
Molecular Weight1080.33 g/mol
Exact Mass1079.54
IUPAC Name[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCC(COC(=O)c4ccc5c(C6CCCCC6)c6n(c5c4)CC(C(=O)N4CCCC(F)C4)=Cc4ccccc4-6)CC3)c3n(c2c1)CC(C(=O)N1CC=C(N2CCCC(F)C2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C67H71F2N5O6/c1-79-66(77)47-23-25-57-58(35-47)73-37-49(64(75)70-31-27-53(28-32-70)71-29-9-15-51(68)39-71)33-45-13-5-8-18-55(45)63(73)61(57)44-21-19-42(20-22-44)41-80-67(78)48-24-26-56-59(36-48)74-38-50(65(76)72-30-10-16-52(69)40-72)34-46-14-6-7-17-54(46)62(74)60(56)43-11-3-2-4-12-43/h5-8,13-14,17-18,23-27,33-36,42-44,51-52H,2-4,9-12,15-16,19-22,28-32,37-41H2,1H3
InChIKeyUXMOZXALDNYBMU-UHFFFAOYSA-N
XLogP13.20
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.33
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 143427539) is [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCC(COC(=O)c4ccc5c(C6CCCCC6)c6n(c5c4)CC(C(=O)N4CCCC(F)C4)=Cc4ccccc4-6)CC3)c3n(c2c1)CC(C(=O)N1CC=C(N2CCCC(F)C2)CC1)=Cc1ccccc1-3.
What is the InChIKey of [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is UXMOZXALDNYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H71F2N5O6/c1-79-66(77)47-23-25-57-58(35-47)73-37-49(64(75)70-31-27-53(28-32-70)71-29-9-15-51(68)39-71)33-45-13-5-8-18-55(45)63(73)61(57)44-21-19-42(20-22-44)41-80-67(78)48-24-26-56-59(36-48)74-38-50(65(76)72-30-10-16-52(69)40-72)34-46-14-6-7-17-54(46)62(74)60(56)43-11-3-2-4-12-43/h5-8,13-14,17-18,23-27,33-36,42-44,51-52H,2-4,9-12,15-16,19-22,28-32,37-41H2,1H3.
What are the key properties of [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
[4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 1080.33 g/mol, XLogP of 13.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(3-fluoropiperidin-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl 13-cyclohexyl-6-(3-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 143427539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).