N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide

C30H36ClFN4O6 — CID 122165235

IUPACN-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2
InChIInChI=1S/C30H36ClFN4O6/c1-40-18-28(37)34-24-9-7-20-10-13-41-26-5-3-2-4-21(26)30(39)36-12-11-35(16-19-6-8-22(31)23(32)14-19)17-25(36)29(38)33-15-27(24)42-20/h2-6,8,14,20,24-25,27H,7,9-13,15-18H2,1H3,(H,33,38)(H,34,37)/t20-,24+,25-,27+/m0/s1
InChIKeyHDNJCRPXCCRSEP-IUWRHVCYSA-N
MW603.09 g/mol
LogP2.38
Rot. Bonds5

About N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide

N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide (PubChem CID 122165235) has the molecular formula C30H36ClFN4O6 and a molecular weight of 603.09 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
PubChem CID122165235
Molecular FormulaC30H36ClFN4O6
Molecular Weight603.09 g/mol
Exact Mass602.23
IUPAC NameN-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2
InChIInChI=1S/C30H36ClFN4O6/c1-40-18-28(37)34-24-9-7-20-10-13-41-26-5-3-2-4-21(26)30(39)36-12-11-35(16-19-6-8-22(31)23(32)14-19)17-25(36)29(38)33-15-27(24)42-20/h2-6,8,14,20,24-25,27H,7,9-13,15-18H2,1H3,(H,33,38)(H,34,37)/t20-,24+,25-,27+/m0/s1
InChIKeyHDNJCRPXCCRSEP-IUWRHVCYSA-N
XLogP2.38
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.09
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
The IUPAC name of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide (CID 122165235) is N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2.
What is the InChIKey of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
The InChIKey is HDNJCRPXCCRSEP-IUWRHVCYSA-N. The full InChI is InChI=1S/C30H36ClFN4O6/c1-40-18-28(37)34-24-9-7-20-10-13-41-26-5-3-2-4-21(26)30(39)36-12-11-35(16-19-6-8-22(31)23(32)14-19)17-25(36)29(38)33-15-27(24)42-20/h2-6,8,14,20,24-25,27H,7,9-13,15-18H2,1H3,(H,33,38)(H,34,37)/t20-,24+,25-,27+/m0/s1.
What are the key properties of N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide has a molecular weight of 603.09 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide is sourced from PubChem (CID 122165235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).