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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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