CID 176579944

C64H96BCl3FN9O7 — CID 176579944

IUPAC—
SMILESCC.CC.CCCC.CCCl.O=C(Cl)CCl.O=C(NC(C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCCNC2)c1.[B]O
InChIInChI=1S/C52H66FN9O5.C4H10.C2H2Cl2O.C2H5Cl.2C2H6.BHO/c53-45-16-15-37(31-46-42-13-4-5-14-43(42)50(65)57-56-46)30-44(45)51(66)62-28-26-60(27-29-62)47(63)35-59-24-22-58(23-25-59)34-36-17-20-61(21-18-36)52(67)48(38-8-2-1-3-9-38)55-49(64)40-11-6-10-39(32-40)41-12-7-19-54-33-41;1-3-4-2;3-1-2(4)5;1-2-3;3*1-2/h4-6,10-11,13-16,30,32,36,38,41,48,54H,1-3,7-9,12,17-29,31,33-35H2,(H,55,64)(H,57,65);3-4H2,1-2H3;1H2;2H2,1H3;2*1-2H3;2H
InChIKeyAWNGSPCMXYHLTJ-UHFFFAOYSA-N
MW1239.70 g/mol
LogP9.80
Rot. Bonds14

About CID 176579944

CID 176579944 (PubChem CID 176579944) has the molecular formula C64H96BCl3FN9O7 and a molecular weight of 1239.70 g/mol.

Molecular Properties

Compound NameCID 176579944
PubChem CID176579944
Molecular FormulaC64H96BCl3FN9O7
Molecular Weight1239.70 g/mol
Exact Mass1237.66
IUPAC Name—
SMILESCC.CC.CCCC.CCCl.O=C(Cl)CCl.O=C(NC(C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCCNC2)c1.[B]O
InChIInChI=1S/C52H66FN9O5.C4H10.C2H2Cl2O.C2H5Cl.2C2H6.BHO/c53-45-16-15-37(31-46-42-13-4-5-14-43(42)50(65)57-56-46)30-44(45)51(66)62-28-26-60(27-29-62)47(63)35-59-24-22-58(23-25-59)34-36-17-20-61(21-18-36)52(67)48(38-8-2-1-3-9-38)55-49(64)40-11-6-10-39(32-40)41-12-7-19-54-33-41;1-3-4-2;3-1-2(4)5;1-2-3;3*1-2/h4-6,10-11,13-16,30,32,36,38,41,48,54H,1-3,7-9,12,17-29,31,33-35H2,(H,55,64)(H,57,65);3-4H2,1-2H3;1H2;2H2,1H3;2*1-2H3;2H
InChIKeyAWNGSPCMXYHLTJ-UHFFFAOYSA-N
XLogP9.80
TPSA191.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.70
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 176582405
N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde
CID 176578997
tert-butyl 4-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 176579957
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide
CID 176580129
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176580043
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176579355
N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide
CID 176579027
4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
CID 176581316
tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate
CID 177119003
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide
CID 176580256
tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
CID 176579111
tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 176581999

Frequently Asked Questions

What is the IUPAC name of CID 176579944?
The IUPAC name of CID 176579944 (CID 176579944) is not available.
What is the SMILES notation for CID 176579944?
The canonical SMILES for CID 176579944 is CC.CC.CCCC.CCCl.O=C(Cl)CCl.O=C(NC(C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCCNC2)c1.[B]O.
What is the InChIKey of CID 176579944?
The InChIKey is AWNGSPCMXYHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66FN9O5.C4H10.C2H2Cl2O.C2H5Cl.2C2H6.BHO/c53-45-16-15-37(31-46-42-13-4-5-14-43(42)50(65)57-56-46)30-44(45)51(66)62-28-26-60(27-29-62)47(63)35-59-24-22-58(23-25-59)34-36-17-20-61(21-18-36)52(67)48(38-8-2-1-3-9-38)55-49(64)40-11-6-10-39(32-40)41-12-7-19-54-33-41;1-3-4-2;3-1-2(4)5;1-2-3;3*1-2/h4-6,10-11,13-16,30,32,36,38,41,48,54H,1-3,7-9,12,17-29,31,33-35H2,(H,55,64)(H,57,65);3-4H2,1-2H3;1H2;2H2,1H3;2*1-2H3;2H.
What are the key properties of CID 176579944?
CID 176579944 has a molecular weight of 1239.70 g/mol, XLogP of 9.80, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176579944 is sourced from PubChem (CID 176579944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).