4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one

C31H28ClN7O3 — CID 66897227

IUPAC4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one
SMILESO=C(Cn1c(=O)oc2c3cc(cc21)Nc1nc(ncc1Cl)Nc1cccc(c1)CC3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H28ClN7O3/c32-25-18-33-30-35-22-6-4-5-20(15-22)9-10-21-16-23(34-29(25)36-30)17-26-28(21)42-31(41)39(26)19-27(40)38-13-11-37(12-14-38)24-7-2-1-3-8-24/h1-8,15-18H,9-14,19H2,(H2,33,34,35,36)
InChIKeyFKHBOPWDDUOFGA-UHFFFAOYSA-N
MW582.06 g/mol
LogP4.97
Rot. Bonds3

About 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one

4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one (PubChem CID 66897227) has the molecular formula C31H28ClN7O3 and a molecular weight of 582.06 g/mol. Its IUPAC name is 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one.

Molecular Properties

Compound Name4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one
PubChem CID66897227
Molecular FormulaC31H28ClN7O3
Molecular Weight582.06 g/mol
Exact Mass581.19
IUPAC Name4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one
SMILESO=C(Cn1c(=O)oc2c3cc(cc21)Nc1nc(ncc1Cl)Nc1cccc(c1)CC3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H28ClN7O3/c32-25-18-33-30-35-22-6-4-5-20(15-22)9-10-21-16-23(34-29(25)36-30)17-26-28(21)42-31(41)39(26)19-27(40)38-13-11-37(12-14-38)24-7-2-1-3-8-24/h1-8,15-18H,9-14,19H2,(H2,33,34,35,36)
InChIKeyFKHBOPWDDUOFGA-UHFFFAOYSA-N
XLogP4.97
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.06
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one with MolForge

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Related Compounds

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CID 76675761
4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde
CID 162183451
4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-phenylpiperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159216532
1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one
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N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-4-(2-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157341544
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide
CID 70965110
3-[2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 91780343
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide
CID 69018287
6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-14,15-diol
CID 77136705
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 159870901
20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one
CID 177381405
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-N-phenyl-1,3-benzoxazole-5-carboxamide
CID 50841902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one?
The IUPAC name of 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one (CID 66897227) is 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one.
What is the SMILES notation for 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one?
The canonical SMILES for 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one is O=C(Cn1c(=O)oc2c3cc(cc21)Nc1nc(ncc1Cl)Nc1cccc(c1)CC3)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one?
The InChIKey is FKHBOPWDDUOFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O3/c32-25-18-33-30-35-22-6-4-5-20(15-22)9-10-21-16-23(34-29(25)36-30)17-26-28(21)42-31(41)39(26)19-27(40)38-13-11-37(12-14-38)24-7-2-1-3-8-24/h1-8,15-18H,9-14,19H2,(H2,33,34,35,36).
What are the key properties of 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one?
4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one has a molecular weight of 582.06 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one is sourced from PubChem (CID 66897227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).