(2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one

C32H31F2N9O4 — CID 146310518

IUPAC(2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCOCCOc1cc(F)c(N2CCN(C(=O)[C@@](C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C32H31F2N9O4/c1-32(20-7-4-3-5-8-20,43-29-21(19-36-43)28-37-27(25-9-6-14-46-25)39-42(28)31(35)38-29)30(44)41-12-10-40(11-13-41)24-17-23(34)26(18-22(24)33)47-16-15-45-2/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H2,35,38)/t32-/m1/s1
InChIKeyNJNCVNPKTJMIFI-JGCGQSQUSA-N
MW643.66 g/mol
LogP3.73
Rot. Bonds9

About (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one

(2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 146310518) has the molecular formula C32H31F2N9O4 and a molecular weight of 643.66 g/mol. Its IUPAC name is (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID146310518
Molecular FormulaC32H31F2N9O4
Molecular Weight643.66 g/mol
Exact Mass643.25
IUPAC Name(2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCOCCOc1cc(F)c(N2CCN(C(=O)[C@@](C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C32H31F2N9O4/c1-32(20-7-4-3-5-8-20,43-29-21(19-36-43)28-37-27(25-9-6-14-46-25)39-42(28)31(35)38-29)30(44)41-12-10-40(11-13-41)24-17-23(34)26(18-22(24)33)47-16-15-45-2/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H2,35,38)/t32-/m1/s1
InChIKeyNJNCVNPKTJMIFI-JGCGQSQUSA-N
XLogP3.73
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 53.73
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 (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 146310518) is (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one is COCCOc1cc(F)c(N2CCN(C(=O)[C@@](C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F.
What is the InChIKey of (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is NJNCVNPKTJMIFI-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H31F2N9O4/c1-32(20-7-4-3-5-8-20,43-29-21(19-36-43)28-37-27(25-9-6-14-46-25)39-42(28)31(35)38-29)30(44)41-12-10-40(11-13-41)24-17-23(34)26(18-22(24)33)47-16-15-45-2/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H2,35,38)/t32-/m1/s1.
What are the key properties of (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one?
(2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 643.66 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 146310518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).