(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C22H23FN4O3 — CID 57401737

IUPAC(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESC[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIInChI=1S/C22H23FN4O3/c1-12-11-30-21-18(26-9-5-8-13-6-3-2-4-7-13)16(23)17(24)15-19(21)27(12)10-14(20(15)28)22(25)29/h2-4,6-7,10,12,26H,5,8-9,11,24H2,1H3,(H2,25,29)/t12-/m0/s1
InChIKeyXJJXCURLOLPTOV-LBPRGKRZSA-N
MW410.45 g/mol
LogP2.82
Rot. Bonds6

About (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 57401737) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID57401737
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESC[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIInChI=1S/C22H23FN4O3/c1-12-11-30-21-18(26-9-5-8-13-6-3-2-4-7-13)16(23)17(24)15-19(21)27(12)10-14(20(15)28)22(25)29/h2-4,6-7,10,12,26H,5,8-9,11,24H2,1H3,(H2,25,29)/t12-/m0/s1
InChIKeyXJJXCURLOLPTOV-LBPRGKRZSA-N
XLogP2.82
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 57401737) is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23.
What is the InChIKey of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is XJJXCURLOLPTOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-12-11-30-21-18(26-9-5-8-13-6-3-2-4-7-13)16(23)17(24)15-19(21)27(12)10-14(20(15)28)22(25)29/h2-4,6-7,10,12,26H,5,8-9,11,24H2,1H3,(H2,25,29)/t12-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 57401737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).