(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one

C28H32FN9O4 — CID 146328053

IUPAC(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one
SMILESCCC[C@@H](C(=O)N1CCN(c2ccc(OCCOC)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C28H32FN9O4/c1-3-5-22(27(39)36-11-9-35(10-12-36)21-8-7-18(16-20(21)29)41-15-14-40-2)37-26-19(17-31-37)25-32-24(23-6-4-13-42-23)34-38(25)28(30)33-26/h4,6-8,13,16-17,22H,3,5,9-12,14-15H2,1-2H3,(H2,30,33)/t22-/m0/s1
InChIKeyURRKTWUYNMNMAF-QFIPXVFZSA-N
MW577.62 g/mol
LogP3.17
Rot. Bonds10

About (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one

(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one (PubChem CID 146328053) has the molecular formula C28H32FN9O4 and a molecular weight of 577.62 g/mol. Its IUPAC name is (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one
PubChem CID146328053
Molecular FormulaC28H32FN9O4
Molecular Weight577.62 g/mol
Exact Mass577.26
IUPAC Name(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one
SMILESCCC[C@@H](C(=O)N1CCN(c2ccc(OCCOC)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C28H32FN9O4/c1-3-5-22(27(39)36-11-9-35(10-12-36)21-8-7-18(16-20(21)29)41-15-14-40-2)37-26-19(17-31-37)25-32-24(23-6-4-13-42-23)34-38(25)28(30)33-26/h4,6-8,13,16-17,22H,3,5,9-12,14-15H2,1-2H3,(H2,30,33)/t22-/m0/s1
InChIKeyURRKTWUYNMNMAF-QFIPXVFZSA-N
XLogP3.17
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one (CID 146328053) is (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one is CCC[C@@H](C(=O)N1CCN(c2ccc(OCCOC)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
The InChIKey is URRKTWUYNMNMAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32FN9O4/c1-3-5-22(27(39)36-11-9-35(10-12-36)21-8-7-18(16-20(21)29)41-15-14-40-2)37-26-19(17-31-37)25-32-24(23-6-4-13-42-23)34-38(25)28(30)33-26/h4,6-8,13,16-17,22H,3,5,9-12,14-15H2,1-2H3,(H2,30,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one has a molecular weight of 577.62 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 146328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).