2-(4-chloro-19-oxo-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-20-yl)propanoic acid

C22H18ClN5O4 — CID 66896707

IUPAC2-(4-chloro-19-oxo-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-20-yl)propanoic acid
SMILESCC(C(=O)O)n1c(=O)oc2c3cc(cc21)Nc1nc(ncc1Cl)Nc1cccc(c1)CC3
InChIInChI=1S/C22H18ClN5O4/c1-11(20(29)30)28-17-9-15-8-13(18(17)32-22(28)31)6-5-12-3-2-4-14(7-12)26-21-24-10-16(23)19(25-15)27-21/h2-4,7-11H,5-6H2,1H3,(H,29,30)(H2,24,25,26,27)
InChIKeyAEFIXEWNCHDBJN-UHFFFAOYSA-N
MW451.87 g/mol
LogP4.27
Rot. Bonds2

About 2-(4-chloro-19-oxo-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-20-yl)propanoic acid

2-(4-chloro-19-oxo-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-20-yl)propanoic acid (PubChem CID 66896707) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-(4-chloro-19-oxo-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-20-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-19-oxo-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-20-yl)propanoic acid
PubChem CID66896707
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC Name2-(4-chloro-19-oxo-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-20-yl)propanoic acid
SMILESCC(C(=O)O)n1c(=O)oc2c3cc(cc21)Nc1nc(ncc1Cl)Nc1cccc(c1)CC3
InChIInChI=1S/C22H18ClN5O4/c1-11(20(29)30)28-17-9-15-8-13(18(17)32-22(28)31)6-5-12-3-2-4-14(7-12)26-21-24-10-16(23)19(25-15)27-21/h2-4,7-11H,5-6H2,1H3,(H,29,30)(H2,24,25,26,27)
InChIKeyAEFIXEWNCHDBJN-UHFFFAOYSA-N
XLogP4.27
TPSA122.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-chloro-19-oxo-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-20-yl)propanoic acid with MolForge

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Related Compounds

2(3H)-Benzoxazolone, 5-[[5-methyl-2-[(3,4,5-trimethylphenyl)amino]-4-pyrimidinyl]amino]-
CID 58071391
5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659560
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659807
5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660178
5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851108
7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851110
5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
CID 46851111
5-[[2-(2-fluoro-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851279
5-[[2-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851280
5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
CID 46851281
5-[[2-(2-fluoro-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851450
7-fluoro-5-[[2-(4-methoxy-3-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851626

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-19-oxo-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-20-yl)propanoic acid?
The IUPAC name of 2-(4-chloro-19-oxo-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-20-yl)propanoic acid (CID 66896707) is 2-(4-chloro-19-oxo-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-20-yl)propanoic acid.
What is the SMILES notation for 2-(4-chloro-19-oxo-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-20-yl)propanoic acid?
The canonical SMILES for 2-(4-chloro-19-oxo-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-20-yl)propanoic acid is CC(C(=O)O)n1c(=O)oc2c3cc(cc21)Nc1nc(ncc1Cl)Nc1cccc(c1)CC3.
What is the InChIKey of 2-(4-chloro-19-oxo-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-20-yl)propanoic acid?
The InChIKey is AEFIXEWNCHDBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c1-11(20(29)30)28-17-9-15-8-13(18(17)32-22(28)31)6-5-12-3-2-4-14(7-12)26-21-24-10-16(23)19(25-15)27-21/h2-4,7-11H,5-6H2,1H3,(H,29,30)(H2,24,25,26,27).
What are the key properties of 2-(4-chloro-19-oxo-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-20-yl)propanoic acid?
2-(4-chloro-19-oxo-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-20-yl)propanoic acid has a molecular weight of 451.87 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-19-oxo-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-20-yl)propanoic acid is sourced from PubChem (CID 66896707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).