2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C29H30FN5O3 — CID 146389623

IUPAC2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCOc1nc2c(c(N3CCN(C(=O)/C=C/CF)C(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C29H30FN5O3/c1-38-29-32-26-16-20(25-17-22(36)15-19-5-2-3-6-23(19)25)8-9-24(26)28(33-29)34-13-14-35(21(18-34)10-12-31)27(37)7-4-11-30/h2-7,15,17,20-21,36H,8-11,13-14,16,18H2,1H3/b7-4+
InChIKeyAHEBODWQICLDOM-QPJJXVBHSA-N
MW515.59 g/mol
LogP4.07
Rot. Bonds6

About 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146389623) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146389623
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCOc1nc2c(c(N3CCN(C(=O)/C=C/CF)C(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C29H30FN5O3/c1-38-29-32-26-16-20(25-17-22(36)15-19-5-2-3-6-23(19)25)8-9-24(26)28(33-29)34-13-14-35(21(18-34)10-12-31)27(37)7-4-11-30/h2-7,15,17,20-21,36H,8-11,13-14,16,18H2,1H3/b7-4+
InChIKeyAHEBODWQICLDOM-QPJJXVBHSA-N
XLogP4.07
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 146389623) is 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is COc1nc2c(c(N3CCN(C(=O)/C=C/CF)C(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2.
What is the InChIKey of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is AHEBODWQICLDOM-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-38-29-32-26-16-20(25-17-22(36)15-19-5-2-3-6-23(19)25)8-9-24(26)28(33-29)34-13-14-35(21(18-34)10-12-31)27(37)7-4-11-30/h2-7,15,17,20-21,36H,8-11,13-14,16,18H2,1H3/b7-4+.
What are the key properties of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 515.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146389623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).