(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one

C31H31ClFN10O2+ — CID 161023055

IUPAC(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one
SMILESCN1CCN(c2[nH]cc3[n+]2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)CC1
InChIInChI=1S/C31H30ClFN10O2/c1-39-8-10-40(11-9-39)31-35-18-26-30(27(44)15-20-2-3-21-16-34-17-22(21)14-20)42(13-12-41(26)31)28(45)7-4-23-25(43-19-36-37-38-43)6-5-24(32)29(23)33/h2-7,14,16,18-19,30H,8-13,15,17H2,1H3/p+1/b7-4+
InChIKeyWZCSDCNKXPBJQR-QPJJXVBHSA-O
MW630.11 g/mol
LogP2.16
Rot. Bonds7

About (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one (PubChem CID 161023055) has the molecular formula C31H31ClFN10O2+ and a molecular weight of 630.11 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one
PubChem CID161023055
Molecular FormulaC31H31ClFN10O2+
Molecular Weight630.11 g/mol
Exact Mass629.23
IUPAC Name(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one
SMILESCN1CCN(c2[nH]cc3[n+]2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)CC1
InChIInChI=1S/C31H30ClFN10O2/c1-39-8-10-40(11-9-39)31-35-18-26-30(27(44)15-20-2-3-21-16-34-17-22(21)14-20)42(13-12-41(26)31)28(45)7-4-23-25(43-19-36-37-38-43)6-5-24(32)29(23)33/h2-7,14,16,18-19,30H,8-13,15,17H2,1H3/p+1/b7-4+
InChIKeyWZCSDCNKXPBJQR-QPJJXVBHSA-O
XLogP2.16
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.11
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one (CID 161023055) is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one is CN1CCN(c2[nH]cc3[n+]2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)CC1.
What is the InChIKey of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one?
The InChIKey is WZCSDCNKXPBJQR-QPJJXVBHSA-O. The full InChI is InChI=1S/C31H30ClFN10O2/c1-39-8-10-40(11-9-39)31-35-18-26-30(27(44)15-20-2-3-21-16-34-17-22(21)14-20)42(13-12-41(26)31)28(45)7-4-23-25(43-19-36-37-38-43)6-5-24(32)29(23)33/h2-7,14,16,18-19,30H,8-13,15,17H2,1H3/p+1/b7-4+.
What are the key properties of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one?
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one has a molecular weight of 630.11 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[8-[2-(3H-isoindol-5-yl)acetyl]-3-(4-methylpiperazin-1-yl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-4-ium-7-yl]prop-2-en-1-one is sourced from PubChem (CID 161023055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).