(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione

C27H31ClFN3O5 — CID 125415928

IUPAC(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
SMILESO=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C27H31ClFN3O5/c28-20-7-5-16(11-21(20)29)14-32-15-17-12-22(32)27(35)30-13-25-23(33)8-6-18(37-25)9-10-36-24-4-2-1-3-19(24)26(34)31-17/h1-5,7,11,17-18,22-23,25,33H,6,8-10,12-15H2,(H,30,35)(H,31,34)/t17-,18-,22-,23-,25+/m0/s1
InChIKeyOAJZAEAODRYFDU-IOIRJSPFSA-N
MW532.01 g/mol
LogP2.66
Rot. Bonds2

About (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione

(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione (PubChem CID 125415928) has the molecular formula C27H31ClFN3O5 and a molecular weight of 532.01 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione.

Molecular Properties

Compound Name(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
PubChem CID125415928
Molecular FormulaC27H31ClFN3O5
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
SMILESO=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C27H31ClFN3O5/c28-20-7-5-16(11-21(20)29)14-32-15-17-12-22(32)27(35)30-13-25-23(33)8-6-18(37-25)9-10-36-24-4-2-1-3-19(24)26(34)31-17/h1-5,7,11,17-18,22-23,25,33H,6,8-10,12-15H2,(H,30,35)(H,31,34)/t17-,18-,22-,23-,25+/m0/s1
InChIKeyOAJZAEAODRYFDU-IOIRJSPFSA-N
XLogP2.66
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
The IUPAC name of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione (CID 125415928) is (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione.
What is the SMILES notation for (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
The canonical SMILES for (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione is O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
The InChIKey is OAJZAEAODRYFDU-IOIRJSPFSA-N. The full InChI is InChI=1S/C27H31ClFN3O5/c28-20-7-5-16(11-21(20)29)14-32-15-17-12-22(32)27(35)30-13-25-23(33)8-6-18(37-25)9-10-36-24-4-2-1-3-19(24)26(34)31-17/h1-5,7,11,17-18,22-23,25,33H,6,8-10,12-15H2,(H,30,35)(H,31,34)/t17-,18-,22-,23-,25+/m0/s1.
What are the key properties of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione has a molecular weight of 532.01 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione is sourced from PubChem (CID 125415928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).