(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide

C23H21ClFN3O5 — CID 146182489

IUPAC(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)c1c2n3c(c(O)c1=O)C(=O)N1C4CC[C@H](C4)OC1C3CC2
InChIInChI=1S/C23H21ClFN3O5/c24-13-3-1-2-10(17(13)25)9-26-21(31)16-14-6-7-15-23-27(11-4-5-12(8-11)33-23)22(32)18(28(14)15)20(30)19(16)29/h1-3,11-12,15,23,30H,4-9H2,(H,26,31)/t11?,12-,15?,23?/m1/s1
InChIKeyGWJLHUWZUNKGRG-GBNUWYNTSA-N
MW473.89 g/mol
LogP2.50
Rot. Bonds3

About (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide

(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide (PubChem CID 146182489) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
PubChem CID146182489
Molecular FormulaC23H21ClFN3O5
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)c1c2n3c(c(O)c1=O)C(=O)N1C4CC[C@H](C4)OC1C3CC2
InChIInChI=1S/C23H21ClFN3O5/c24-13-3-1-2-10(17(13)25)9-26-21(31)16-14-6-7-15-23-27(11-4-5-12(8-11)33-23)22(32)18(28(14)15)20(30)19(16)29/h1-3,11-12,15,23,30H,4-9H2,(H,26,31)/t11?,12-,15?,23?/m1/s1
InChIKeyGWJLHUWZUNKGRG-GBNUWYNTSA-N
XLogP2.50
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
The IUPAC name of (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide (CID 146182489) is (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
The canonical SMILES for (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide is O=C(NCc1cccc(Cl)c1F)c1c2n3c(c(O)c1=O)C(=O)N1C4CC[C@H](C4)OC1C3CC2.
What is the InChIKey of (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
The InChIKey is GWJLHUWZUNKGRG-GBNUWYNTSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c24-13-3-1-2-10(17(13)25)9-26-21(31)16-14-6-7-15-23-27(11-4-5-12(8-11)33-23)22(32)18(28(14)15)20(30)19(16)29/h1-3,11-12,15,23,30H,4-9H2,(H,26,31)/t11?,12-,15?,23?/m1/s1.
What are the key properties of (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide has a molecular weight of 473.89 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 146182489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).