(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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one

C32H32FN9O4 — CID 146310491

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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCOCCOc1ccc(N2CCN(C(=O)[C@](C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C32H32FN9O4/c1-32(21-7-4-3-5-8-21,30(43)40-14-12-39(13-15-40)22-10-11-25(24(33)19-22)46-18-17-44-2)42-29-23(20-35-42)28-36-27(26-9-6-16-45-26)38-41(28)31(34)37-29/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H2,34,37)/t32-/m0/s1
InChIKeyNWTOGSURWCJJHP-YTTGMZPUSA-N
MW625.67 g/mol
LogP3.59
Rot. Bonds9

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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 146310491) has the molecular formula C32H32FN9O4 and a molecular weight of 625.67 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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID146310491
Molecular FormulaC32H32FN9O4
Molecular Weight625.67 g/mol
Exact Mass625.26
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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCOCCOc1ccc(N2CCN(C(=O)[C@](C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C32H32FN9O4/c1-32(21-7-4-3-5-8-21,30(43)40-14-12-39(13-15-40)22-10-11-25(24(33)19-22)46-18-17-44-2)42-29-23(20-35-42)28-36-27(26-9-6-16-45-26)38-41(28)31(34)37-29/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H2,34,37)/t32-/m0/s1
InChIKeyNWTOGSURWCJJHP-YTTGMZPUSA-N
XLogP3.59
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 53.59
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 (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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 146310491) 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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one is COCCOc1ccc(N2CCN(C(=O)[C@](C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F.
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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is NWTOGSURWCJJHP-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H32FN9O4/c1-32(21-7-4-3-5-8-21,30(43)40-14-12-39(13-15-40)22-10-11-25(24(33)19-22)46-18-17-44-2)42-29-23(20-35-42)28-36-27(26-9-6-16-45-26)38-41(28)31(34)37-29/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H2,34,37)/t32-/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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 625.67 g/mol, XLogP of 3.59, 9 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-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 146310491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).