2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide

C32H43FN4O5 — CID 22272335

IUPAC2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
SMILESCCc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCCCCCC(=O)N(C)C(CC(N)=O)C(=O)N3)CC2)c1
InChIInChI=1S/C32H43FN4O5/c1-3-21-8-7-9-23(14-21)32(11-12-32)35-20-28(38)26-17-22-15-24(33)18-25(16-22)42-13-6-4-5-10-30(40)37(2)27(19-29(34)39)31(41)36-26/h7-9,14-16,18,26-28,35,38H,3-6,10-13,17,19-20H2,1-2H3,(H2,34,39)(H,36,41)
InChIKeyZAHCSKDCHIVGMQ-UHFFFAOYSA-N
MW582.72 g/mol
LogP2.71
Rot. Bonds8

About 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide

2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide (PubChem CID 22272335) has the molecular formula C32H43FN4O5 and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide.

Molecular Properties

Compound Name2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
PubChem CID22272335
Molecular FormulaC32H43FN4O5
Molecular Weight582.72 g/mol
Exact Mass582.32
IUPAC Name2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
SMILESCCc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCCCCCC(=O)N(C)C(CC(N)=O)C(=O)N3)CC2)c1
InChIInChI=1S/C32H43FN4O5/c1-3-21-8-7-9-23(14-21)32(11-12-32)35-20-28(38)26-17-22-15-24(33)18-25(16-22)42-13-6-4-5-10-30(40)37(2)27(19-29(34)39)31(41)36-26/h7-9,14-16,18,26-28,35,38H,3-6,10-13,17,19-20H2,1-2H3,(H2,34,39)(H,36,41)
InChIKeyZAHCSKDCHIVGMQ-UHFFFAOYSA-N
XLogP2.71
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
The IUPAC name of 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide (CID 22272335) is 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide.
What is the SMILES notation for 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
The canonical SMILES for 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide is CCc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCCCCCC(=O)N(C)C(CC(N)=O)C(=O)N3)CC2)c1.
What is the InChIKey of 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
The InChIKey is ZAHCSKDCHIVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN4O5/c1-3-21-8-7-9-23(14-21)32(11-12-32)35-20-28(38)26-17-22-15-24(33)18-25(16-22)42-13-6-4-5-10-30(40)37(2)27(19-29(34)39)31(41)36-26/h7-9,14-16,18,26-28,35,38H,3-6,10-13,17,19-20H2,1-2H3,(H2,34,39)(H,36,41).
What are the key properties of 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide has a molecular weight of 582.72 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide is sourced from PubChem (CID 22272335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).