3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid

C34H32F4N4O4 — CID 171078664

IUPAC3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2CCC(F)(F)CNC(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)C3NC=C2N3)c1
InChIInChI=1S/C34H32F4N4O4/c35-26-7-5-21-15-25(26)33-40-17-29(42-33)22(20-3-1-2-19(14-20)4-9-31(44)45)10-12-34(37,38)18-41-30(43)8-6-24-23-11-13-39-28(23)16-27(36)32(24)46-21/h1-3,5,7,11,13-17,22,33,39-40,42H,4,6,8-10,12,18H2,(H,41,43)(H,44,45)
InChIKeyVKEOIISNVZRXBI-UHFFFAOYSA-N
MW636.65 g/mol
LogP6.55
Rot. Bonds4

About 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid

3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid (PubChem CID 171078664) has the molecular formula C34H32F4N4O4 and a molecular weight of 636.65 g/mol. Its IUPAC name is 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid
PubChem CID171078664
Molecular FormulaC34H32F4N4O4
Molecular Weight636.65 g/mol
Exact Mass636.24
IUPAC Name3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2CCC(F)(F)CNC(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)C3NC=C2N3)c1
InChIInChI=1S/C34H32F4N4O4/c35-26-7-5-21-15-25(26)33-40-17-29(42-33)22(20-3-1-2-19(14-20)4-9-31(44)45)10-12-34(37,38)18-41-30(43)8-6-24-23-11-13-39-28(23)16-27(36)32(24)46-21/h1-3,5,7,11,13-17,22,33,39-40,42H,4,6,8-10,12,18H2,(H,41,43)(H,44,45)
InChIKeyVKEOIISNVZRXBI-UHFFFAOYSA-N
XLogP6.55
TPSA115.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid
CID 171078218
3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid
CID 174267815
3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
CID 171078616
3-[3-(26,32-difluoro-28-oxa-3,13,14,15,23,34,35-heptazahexacyclo[27.3.1.12,5.112,15.019,27.020,24]pentatriaconta-1(32),2,4,12(34),13,19,21,24,26,29(33),30-undecaen-6-yl)phenyl]propanoic acid
CID 171079643
3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid
CID 177318760
3-[3-(22,28-difluoro-11,11-dimethyl-13,13-dioxo-9,24-dioxa-13λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076777
3-[3-(23,29-difluoro-6-methyl-25-oxa-3,12,20,31,32-pentazahexacyclo[24.3.1.12,5.110,13.016,24.017,21]dotriaconta-1(29),2,4,10,12,16,18,21,23,26(30),27-undecaen-6-yl)phenyl]propanoic acid
CID 171079400
3-[3-(23,29-difluoro-6,12-dimethyl-10,13-dioxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
CID 171078411
3-[3-(22,28-difluoro-6,10,10-trimethyl-13,13-dioxo-24-oxa-13λ6-thia-3,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2,4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076843
3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 174267868
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852481
3-[3-(24,30-difluoro-6-methyl-13,26-dioxa-3,9,21,32,33-pentazahexacyclo[25.3.1.12,5.17,10.017,25.018,22]tritriaconta-1(30),2,4,7,9,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079730

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid (CID 171078664) is 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid is O=C(O)CCc1cccc(C2CCC(F)(F)CNC(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)C3NC=C2N3)c1.
What is the InChIKey of 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid?
The InChIKey is VKEOIISNVZRXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O4/c35-26-7-5-21-15-25(26)33-40-17-29(42-33)22(20-3-1-2-19(14-20)4-9-31(44)45)10-12-34(37,38)18-41-30(43)8-6-24-23-11-13-39-28(23)16-27(36)32(24)46-21/h1-3,5,7,11,13-17,22,33,39-40,42H,4,6,8-10,12,18H2,(H,41,43)(H,44,45).
What are the key properties of 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid?
3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid has a molecular weight of 636.65 g/mol, XLogP of 6.55, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 171078664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).