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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone

C31H29F2N9O4 — CID 146327697

IUPAC2-[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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1F
InChIInChI=1S/C31H29F2N9O4/c1-44-16-17-46-22-10-9-21(24(32)25(22)33)39-11-13-40(14-12-39)30(43)26(19-6-3-2-4-7-19)41-29-20(18-35-41)28-36-27(23-8-5-15-45-23)38-42(28)31(34)37-29/h2-10,15,18,26H,11-14,16-17H2,1H3,(H2,34,37)
InChIKeyVWFVKEZKMUCUBM-UHFFFAOYSA-N
MW629.63 g/mol
LogP3.56
Rot. Bonds9

About 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone

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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 146327697) has the molecular formula C31H29F2N9O4 and a molecular weight of 629.63 g/mol. Its IUPAC name is 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone
PubChem CID146327697
Molecular FormulaC31H29F2N9O4
Molecular Weight629.63 g/mol
Exact Mass629.23
IUPAC Name2-[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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1F
InChIInChI=1S/C31H29F2N9O4/c1-44-16-17-46-22-10-9-21(24(32)25(22)33)39-11-13-40(14-12-39)30(43)26(19-6-3-2-4-7-19)41-29-20(18-35-41)28-36-27(23-8-5-15-45-23)38-42(28)31(34)37-29/h2-10,15,18,26H,11-14,16-17H2,1H3,(H2,34,37)
InChIKeyVWFVKEZKMUCUBM-UHFFFAOYSA-N
XLogP3.56
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone (CID 146327697) is 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone is COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1F.
What is the InChIKey of 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is VWFVKEZKMUCUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N9O4/c1-44-16-17-46-22-10-9-21(24(32)25(22)33)39-11-13-40(14-12-39)30(43)26(19-6-3-2-4-7-19)41-29-20(18-35-41)28-36-27(23-8-5-15-45-23)38-42(28)31(34)37-29/h2-10,15,18,26H,11-14,16-17H2,1H3,(H2,34,37).
What are the key properties of 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 629.63 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 146327697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).