benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

C43H55FN4O2 — CID 71079099

IUPACbenzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccnc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C43H55FN4O2/c1-38(2)16-18-43(37(49)50-25-26-11-9-8-10-12-26)19-17-42(7)34(30(43)24-38)28(27-14-20-46-33(44)21-27)22-32-40(5)23-29-35(47-48-36(29)45)39(3,4)31(40)13-15-41(32,42)6/h8-12,14,20-21,30-32H,13,15-19,22-25H2,1-7H3,(H3,45,47,48)/t30-,31-,32?,40-,41+,42+,43-/m0/s1
InChIKeyZXNCXJIWDZCJFS-WSEDSQCPSA-N
MW678.94 g/mol
LogP9.61
Rot. Bonds4

About benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (PubChem CID 71079099) has the molecular formula C43H55FN4O2 and a molecular weight of 678.94 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
PubChem CID71079099
Molecular FormulaC43H55FN4O2
Molecular Weight678.94 g/mol
Exact Mass678.43
IUPAC Namebenzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccnc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C43H55FN4O2/c1-38(2)16-18-43(37(49)50-25-26-11-9-8-10-12-26)19-17-42(7)34(30(43)24-38)28(27-14-20-46-33(44)21-27)22-32-40(5)23-29-35(47-48-36(29)45)39(3,4)31(40)13-15-41(32,42)6/h8-12,14,20-21,30-32H,13,15-19,22-25H2,1-7H3,(H3,45,47,48)/t30-,31-,32?,40-,41+,42+,43-/m0/s1
InChIKeyZXNCXJIWDZCJFS-WSEDSQCPSA-N
XLogP9.61
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (CID 71079099) is benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccnc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The InChIKey is ZXNCXJIWDZCJFS-WSEDSQCPSA-N. The full InChI is InChI=1S/C43H55FN4O2/c1-38(2)16-18-43(37(49)50-25-26-11-9-8-10-12-26)19-17-42(7)34(30(43)24-38)28(27-14-20-46-33(44)21-27)22-32-40(5)23-29-35(47-48-36(29)45)39(3,4)31(40)13-15-41(32,42)6/h8-12,14,20-21,30-32H,13,15-19,22-25H2,1-7H3,(H3,45,47,48)/t30-,31-,32?,40-,41+,42+,43-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate has a molecular weight of 678.94 g/mol, XLogP of 9.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is sourced from PubChem (CID 71079099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).